2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid

C18H25N3O6 — CID 54757131

IUPAC2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C18H25N3O6/c1-18(2,3)27-17(26)20-10-6-9-13(14(19)22)21-15(23)11-7-4-5-8-12(11)16(24)25/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyDKTNOXFQPHBRNV-ZDUSSCGKSA-N
MW379.41 g/mol
LogP1.27
Rot. Bonds8

About 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid

2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 54757131) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
PubChem CID54757131
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C18H25N3O6/c1-18(2,3)27-17(26)20-10-6-9-13(14(19)22)21-15(23)11-7-4-5-8-12(11)16(24)25/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)/t13-/m0/s1
InChIKeyDKTNOXFQPHBRNV-ZDUSSCGKSA-N
XLogP1.27
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid (CID 54757131) is 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is DKTNOXFQPHBRNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-18(2,3)27-17(26)20-10-6-9-13(14(19)22)21-15(23)11-7-4-5-8-12(11)16(24)25/h4-5,7-8,13H,6,9-10H2,1-3H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid?
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 379.41 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 54757131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).