(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid

C20H30N2O6 — CID 155064968

IUPAC(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-19(26)21-12-8-7-11-16(18(24)25)22-13-17(23)27-14-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,21,26)(H,24,25)/t16-/m1/s1
InChIKeyQMEXSWXHUJBAKQ-MRXNPFEDSA-N
MW394.47 g/mol
LogP2.47
Rot. Bonds11

About (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid

(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid (PubChem CID 155064968) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
PubChem CID155064968
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-19(26)21-12-8-7-11-16(18(24)25)22-13-17(23)27-14-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,21,26)(H,24,25)/t16-/m1/s1
InChIKeyQMEXSWXHUJBAKQ-MRXNPFEDSA-N
XLogP2.47
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
benzyl N-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 158091966
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid?
The IUPAC name of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid (CID 155064968) is (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid?
The canonical SMILES for (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid is CC(C)(C)OC(=O)NCCCC[C@@H](NCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid?
The InChIKey is QMEXSWXHUJBAKQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-20(2,3)28-19(26)21-12-8-7-11-16(18(24)25)22-13-17(23)27-14-15-9-5-4-6-10-15/h4-6,9-10,16,22H,7-8,11-14H2,1-3H3,(H,21,26)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid?
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid is sourced from PubChem (CID 155064968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).