(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate

C20H23N3O6 — CID 587003

IUPAC(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)
InChIKeyVMKGUOYDQYWEJP-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.92
Rot. Bonds10

About (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate

(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 587003) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID587003
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)
InChIKeyVMKGUOYDQYWEJP-UHFFFAOYSA-N
XLogP2.92
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
CID 99658351
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate
CID 57261007
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
CID 175433014

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate (CID 587003) is (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate is NCCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is VMKGUOYDQYWEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25).
What are the key properties of (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 401.42 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 587003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).