[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid

C21H30ClN7O6 — CID 170354528

IUPAC[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid
SMILESCC(C)[C@H](NC(=O)OCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(CCl)c(CN(C)C(=O)O)c1
InChIInChI=1S/C21H30ClN7O6/c1-12(2)17(27-20(32)35-8-7-24-28-23)19(31)25-13(3)18(30)26-16-6-5-14(10-22)15(9-16)11-29(4)21(33)34/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3,(H,25,31)(H,26,30)(H,27,32)(H,33,34)/t13-,17-/m0/s1
InChIKeyMQANHYLJDHPHAU-GUYCJALGSA-N
MW511.97 g/mol
LogP3.04
Rot. Bonds12

About [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid

[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid (PubChem CID 170354528) has the molecular formula C21H30ClN7O6 and a molecular weight of 511.97 g/mol. Its IUPAC name is [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid
PubChem CID170354528
Molecular FormulaC21H30ClN7O6
Molecular Weight511.97 g/mol
Exact Mass511.19
IUPAC Name[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid
SMILESCC(C)[C@H](NC(=O)OCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(CCl)c(CN(C)C(=O)O)c1
InChIInChI=1S/C21H30ClN7O6/c1-12(2)17(27-20(32)35-8-7-24-28-23)19(31)25-13(3)18(30)26-16-6-5-14(10-22)15(9-16)11-29(4)21(33)34/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3,(H,25,31)(H,26,30)(H,27,32)(H,33,34)/t13-,17-/m0/s1
InChIKeyMQANHYLJDHPHAU-GUYCJALGSA-N
XLogP3.04
TPSA185.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
[6-(carboxyamino)-1-[[1-[[1-[4-(chloromethyl)-3-[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]methyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
CID 170354038
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 155633708
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate
CID 167283534
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide
CID 175176583
[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 157398042
[2-[[3-[2-[2-[2-[3-[[2-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]methyl]-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 177217475
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid
CID 175146843

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid?
The IUPAC name of [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid (CID 170354528) is [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid is CC(C)[C@H](NC(=O)OCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(CCl)c(CN(C)C(=O)O)c1.
What is the InChIKey of [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid?
The InChIKey is MQANHYLJDHPHAU-GUYCJALGSA-N. The full InChI is InChI=1S/C21H30ClN7O6/c1-12(2)17(27-20(32)35-8-7-24-28-23)19(31)25-13(3)18(30)26-16-6-5-14(10-22)15(9-16)11-29(4)21(33)34/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3,(H,25,31)(H,26,30)(H,27,32)(H,33,34)/t13-,17-/m0/s1.
What are the key properties of [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid?
[5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid has a molecular weight of 511.97 g/mol, XLogP of 3.04, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-2-[[(2S)-2-(2-azidoethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-(chloromethyl)phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 170354528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).