methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate

C20H31N3O5 — CID 70478202

IUPACmethyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C(=O)N(N)Cc1ccccc1
InChIInChI=1S/C20H31N3O5/c1-14(2)12-16(17(24)27-6)23(19(26)28-20(3,4)5)18(25)22(21)13-15-10-8-7-9-11-15/h7-11,14,16H,12-13,21H2,1-6H3/t16-/m0/s1
InChIKeyRGBMIXALWBRCRR-INIZCTEOSA-N
MW393.48 g/mol
LogP3.31
Rot. Bonds6

About methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate (PubChem CID 70478202) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
PubChem CID70478202
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C(=O)N(N)Cc1ccccc1
InChIInChI=1S/C20H31N3O5/c1-14(2)12-16(17(24)27-6)23(19(26)28-20(3,4)5)18(25)22(21)13-15-10-8-7-9-11-15/h7-11,14,16H,12-13,21H2,1-6H3/t16-/m0/s1
InChIKeyRGBMIXALWBRCRR-INIZCTEOSA-N
XLogP3.31
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
tert-butyl N-(1-amino-2,2-difluoro-6-methyl-3-oxoheptan-4-yl)-N-[3-(benzylamino)-2-methyl-3-oxopropanoyl]carbamate
CID 70369964
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate (CID 70478202) is methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(C(=O)OC(C)(C)C)C(=O)N(N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
The InChIKey is RGBMIXALWBRCRR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-14(2)12-16(17(24)27-6)23(19(26)28-20(3,4)5)18(25)22(21)13-15-10-8-7-9-11-15/h7-11,14,16H,12-13,21H2,1-6H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate has a molecular weight of 393.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 70478202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).