3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate

C28H29N3O8 — CID 57261007

IUPAC3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate
SMILESNCCCC[C@@](NC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O8/c29-18-8-7-17-28(25(32)37-19-21-9-3-1-4-10-21,30-27(34)38-20-22-11-5-2-6-12-22)26(33)39-24-15-13-23(14-16-24)31(35)36/h1-6,9-16H,7-8,17-20,29H2,(H,30,34)/t28-/m1/s1
InChIKeyMLFIRVJRHPMAOY-MUUNZHRXSA-N
MW535.55 g/mol
LogP4.04
Rot. Bonds13

About 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate

3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate (PubChem CID 57261007) has the molecular formula C28H29N3O8 and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate
PubChem CID57261007
Molecular FormulaC28H29N3O8
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Name3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate
SMILESNCCCC[C@@](NC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O8/c29-18-8-7-17-28(25(32)37-19-21-9-3-1-4-10-21,30-27(34)38-20-22-11-5-2-6-12-22)26(33)39-24-15-13-23(14-16-24)31(35)36/h1-6,9-16H,7-8,17-20,29H2,(H,30,34)/t28-/m1/s1
InChIKeyMLFIRVJRHPMAOY-MUUNZHRXSA-N
XLogP4.04
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
CID 118495742
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate (CID 57261007) is 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate is NCCCC[C@@](NC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate?
The InChIKey is MLFIRVJRHPMAOY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29N3O8/c29-18-8-7-17-28(25(32)37-19-21-9-3-1-4-10-21,30-27(34)38-20-22-11-5-2-6-12-22)26(33)39-24-15-13-23(14-16-24)31(35)36/h1-6,9-16H,7-8,17-20,29H2,(H,30,34)/t28-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate?
3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate has a molecular weight of 535.55 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate is sourced from PubChem (CID 57261007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).