(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid

C16H29N7O6 — CID 154803604

IUPAC(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
SMILESCC(C)[C@@H](NC(=O)CCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C16H29N7O6/c1-10(2)13(22-12(24)5-8-29-9-7-20-23-18)14(25)21-11(15(26)27)4-3-6-19-16(17)28/h10-11,13H,3-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H3,17,19,28)/t11-,13+/m0/s1
InChIKeyOISSTCBEWJVATK-WCQYABFASA-N
MW415.45 g/mol
LogP-0.14
Rot. Bonds15

About (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 154803604) has the molecular formula C16H29N7O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
PubChem CID154803604
Molecular FormulaC16H29N7O6
Molecular Weight415.45 g/mol
Exact Mass415.22
IUPAC Name(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
SMILESCC(C)[C@@H](NC(=O)CCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C16H29N7O6/c1-10(2)13(22-12(24)5-8-29-9-7-20-23-18)14(25)21-11(15(26)27)4-3-6-19-16(17)28/h10-11,13H,3-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H3,17,19,28)/t11-,13+/m0/s1
InChIKeyOISSTCBEWJVATK-WCQYABFASA-N
XLogP-0.14
TPSA208.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide
CID 175176583
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
CID 174192697
[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
2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
CID 169185203
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid
CID 172639482
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 142800854
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide
CID 169013535
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 154803604) is (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid is CC(C)[C@@H](NC(=O)CCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The InChIKey is OISSTCBEWJVATK-WCQYABFASA-N. The full InChI is InChI=1S/C16H29N7O6/c1-10(2)13(22-12(24)5-8-29-9-7-20-23-18)14(25)21-11(15(26)27)4-3-6-19-16(17)28/h10-11,13H,3-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H3,17,19,28)/t11-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid?
(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 415.45 g/mol, XLogP of -0.14, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 154803604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).