(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C17H26N2O4 — CID 101104055

IUPAC(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(22)18-11-7-10-14(15(20)21)19-12-13-8-5-4-6-9-13/h4-6,8-9,14,19H,7,10-12H2,1-3H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyHTBUHLZPUXKKCF-AWEZNQCLSA-N
MW322.40 g/mol
LogP2.53
Rot. Bonds8

About (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 101104055) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID101104055
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(22)18-11-7-10-14(15(20)21)19-12-13-8-5-4-6-9-13/h4-6,8-9,14,19H,7,10-12H2,1-3H3,(H,18,22)(H,20,21)/t14-/m0/s1
InChIKeyHTBUHLZPUXKKCF-AWEZNQCLSA-N
XLogP2.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
tert-butyl (E,4S)-4-(benzylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 51348114
2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
CID 146216460
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 101104055) is (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is HTBUHLZPUXKKCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(22)18-11-7-10-14(15(20)21)19-12-13-8-5-4-6-9-13/h4-6,8-9,14,19H,7,10-12H2,1-3H3,(H,18,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 322.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 101104055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).