(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

C29H31N3O8 — CID 124668789

IUPAC(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C29H31N3O8/c33-27(38-19-24-14-16-25(17-15-24)32(36)37)26(31-29(35)40-21-23-11-5-2-6-12-23)13-7-8-18-30-28(34)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,30,34)(H,31,35)/t26-/m1/s1
InChIKeyCKNHRHSELWMUNF-AREMUKBSSA-N
MW549.58 g/mol
LogP5.03
Rot. Bonds14

About (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate

(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (PubChem CID 124668789) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
PubChem CID124668789
Molecular FormulaC29H31N3O8
Molecular Weight549.58 g/mol
Exact Mass549.21
IUPAC Name(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
SMILESO=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C29H31N3O8/c33-27(38-19-24-14-16-25(17-15-24)32(36)37)26(31-29(35)40-21-23-11-5-2-6-12-23)13-7-8-18-30-28(34)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,30,34)(H,31,35)/t26-/m1/s1
InChIKeyCKNHRHSELWMUNF-AREMUKBSSA-N
XLogP5.03
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
CID 6733670
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate (CID 124668789) is (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is O=C(NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is CKNHRHSELWMUNF-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31N3O8/c33-27(38-19-24-14-16-25(17-15-24)32(36)37)26(31-29(35)40-21-23-11-5-2-6-12-23)13-7-8-18-30-28(34)39-20-22-9-3-1-4-10-22/h1-6,9-12,14-17,26H,7-8,13,18-21H2,(H,30,34)(H,31,35)/t26-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate?
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 549.58 g/mol, XLogP of 5.03, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 124668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).