(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid

C22H26N4O7 — CID 11294073

IUPAC(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C22H26N4O7/c23-18(13-14-4-10-17(27)11-5-14)21(29)24-12-2-1-3-19(22(30)31)25-20(28)15-6-8-16(9-7-15)26(32)33/h4-11,18-19,27H,1-3,12-13,23H2,(H,24,29)(H,25,28)(H,30,31)/t18-,19+/m0/s1
InChIKeyLASDQLSHBYSTOI-RBUKOAKNSA-N
MW458.47 g/mol
LogP1.34
Rot. Bonds12

About (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid

(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid (PubChem CID 11294073) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
PubChem CID11294073
Molecular FormulaC22H26N4O7
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C22H26N4O7/c23-18(13-14-4-10-17(27)11-5-14)21(29)24-12-2-1-3-19(22(30)31)25-20(28)15-6-8-16(9-7-15)26(32)33/h4-11,18-19,27H,1-3,12-13,23H2,(H,24,29)(H,25,28)(H,30,31)/t18-,19+/m0/s1
InChIKeyLASDQLSHBYSTOI-RBUKOAKNSA-N
XLogP1.34
TPSA184.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.34
H-Bond Donors ≤ 55
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'}

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Related Compounds

(2R)-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid
CID 11281255
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid (CID 11294073) is (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is LASDQLSHBYSTOI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26N4O7/c23-18(13-14-4-10-17(27)11-5-14)21(29)24-12-2-1-3-19(22(30)31)25-20(28)15-6-8-16(9-7-15)26(32)33/h4-11,18-19,27H,1-3,12-13,23H2,(H,24,29)(H,25,28)(H,30,31)/t18-,19+/m0/s1.
What are the key properties of (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid?
(2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 458.47 g/mol, XLogP of 1.34, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(4-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 11294073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).