(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate

C20H19N4O8- — CID 7109452

IUPAC(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)/p-1/t17-/m0/s1
InChIKeyLDAKSBDZZOKONV-KRWDZBQOSA-M
MW443.39 g/mol
LogP0.95
Rot. Bonds11

About (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate

(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate (PubChem CID 7109452) has the molecular formula C20H19N4O8- and a molecular weight of 443.39 g/mol. Its IUPAC name is (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Name(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
PubChem CID7109452
Molecular FormulaC20H19N4O8-
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)/p-1/t17-/m0/s1
InChIKeyLDAKSBDZZOKONV-KRWDZBQOSA-M
XLogP0.95
TPSA184.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
The IUPAC name of (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate (CID 7109452) is (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate is O=C(NCCCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
The InChIKey is LDAKSBDZZOKONV-KRWDZBQOSA-M. The full InChI is InChI=1S/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)/p-1/t17-/m0/s1.
What are the key properties of (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate?
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate has a molecular weight of 443.39 g/mol, XLogP of 0.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 7109452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).