2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid

C20H27N3O8 — CID 175124076

IUPAC2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid
SMILESCC(C)(C)COC(=O)NC(CCCCNC(=O)C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C20H27N3O8/c1-20(2,3)12-31-19(28)22-15(18(26)27)6-4-5-11-21-17(25)16(24)13-7-9-14(10-8-13)23(29)30/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,25)(H,22,28)(H,26,27)
InChIKeyNQDGHENEELEOAI-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.29
Rot. Bonds11

About 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid

2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid (PubChem CID 175124076) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid
PubChem CID175124076
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid
SMILESCC(C)(C)COC(=O)NC(CCCCNC(=O)C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C20H27N3O8/c1-20(2,3)12-31-19(28)22-15(18(26)27)6-4-5-11-21-17(25)16(24)13-7-9-14(10-8-13)23(29)30/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,25)(H,22,28)(H,26,27)
InChIKeyNQDGHENEELEOAI-UHFFFAOYSA-N
XLogP2.29
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11294073
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid?
The IUPAC name of 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid (CID 175124076) is 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid is CC(C)(C)COC(=O)NC(CCCCNC(=O)C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid?
The InChIKey is NQDGHENEELEOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-20(2,3)12-31-19(28)22-15(18(26)27)6-4-5-11-21-17(25)16(24)13-7-9-14(10-8-13)23(29)30/h7-10,15H,4-6,11-12H2,1-3H3,(H,21,25)(H,22,28)(H,26,27).
What are the key properties of 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid?
2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid has a molecular weight of 437.45 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxycarbonylamino)-6-[[2-(4-nitrophenyl)-2-oxoacetyl]amino]hexanoic acid is sourced from PubChem (CID 175124076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).