3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid

C30H31N3O10 — CID 70378280

IUPAC3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
SMILESO=C(NC(CCC(Cc1ccc([N+](=O)[O-])cc1)C(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C30H31N3O10/c34-27(35)25(31-29(38)42-18-21-7-3-1-4-8-21)16-13-23(17-20-11-14-24(15-12-20)33(40)41)26(28(36)37)32-30(39)43-19-22-9-5-2-6-10-22/h1-12,14-15,23,25-26H,13,16-19H2,(H,31,38)(H,32,39)(H,34,35)(H,36,37)
InChIKeyLFWQPCMTLMEWFD-UHFFFAOYSA-N
MW593.59 g/mol
LogP4.29
Rot. Bonds15

About 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid

3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid (PubChem CID 70378280) has the molecular formula C30H31N3O10 and a molecular weight of 593.59 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
PubChem CID70378280
Molecular FormulaC30H31N3O10
Molecular Weight593.59 g/mol
Exact Mass593.20
IUPAC Name3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
SMILESO=C(NC(CCC(Cc1ccc([N+](=O)[O-])cc1)C(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C30H31N3O10/c34-27(35)25(31-29(38)42-18-21-7-3-1-4-8-21)16-13-23(17-20-11-14-24(15-12-20)33(40)41)26(28(36)37)32-30(39)43-19-22-9-5-2-6-10-22/h1-12,14-15,23,25-26H,13,16-19H2,(H,31,38)(H,32,39)(H,34,35)(H,36,37)
InChIKeyLFWQPCMTLMEWFD-UHFFFAOYSA-N
XLogP4.29
TPSA194.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate
CID 135004630
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
3-(3-fluoro-5-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103954495
(2S)-2-(phenylmethoxycarbonylamino)hex-5-ynoic acid
CID 66519993
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid (CID 70378280) is 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid is O=C(NC(CCC(Cc1ccc([N+](=O)[O-])cc1)C(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid?
The InChIKey is LFWQPCMTLMEWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O10/c34-27(35)25(31-29(38)42-18-21-7-3-1-4-8-21)16-13-23(17-20-11-14-24(15-12-20)33(40)41)26(28(36)37)32-30(39)43-19-22-9-5-2-6-10-22/h1-12,14-15,23,25-26H,13,16-19H2,(H,31,38)(H,32,39)(H,34,35)(H,36,37).
What are the key properties of 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid?
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid has a molecular weight of 593.59 g/mol, XLogP of 4.29, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid is sourced from PubChem (CID 70378280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).