2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid

C23H26N4O10 — CID 70038196

IUPAC2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid
SMILESCOC(=O)N(CCCCOc1cccc(O)c1[N+](=O)[O-])C(=O)[C@@H](N)Cc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C23H26N4O10/c1-36-23(33)26(11-2-3-12-37-18-6-4-5-17(28)19(18)27(34)35)21(30)16(24)13-14-7-9-15(10-8-14)25-20(29)22(31)32/h4-10,16,28H,2-3,11-13,24H2,1H3,(H,25,29)(H,31,32)/t16-/m0/s1
InChIKeyFEVQWEZEGKYISB-INIZCTEOSA-N
MW518.48 g/mol
LogP1.65
Rot. Bonds11

About 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid

2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid (PubChem CID 70038196) has the molecular formula C23H26N4O10 and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid
PubChem CID70038196
Molecular FormulaC23H26N4O10
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC Name2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid
SMILESCOC(=O)N(CCCCOc1cccc(O)c1[N+](=O)[O-])C(=O)[C@@H](N)Cc1ccc(NC(=O)C(=O)O)cc1
InChIInChI=1S/C23H26N4O10/c1-36-23(33)26(11-2-3-12-37-18-6-4-5-17(28)19(18)27(34)35)21(30)16(24)13-14-7-9-15(10-8-14)25-20(29)22(31)32/h4-10,16,28H,2-3,11-13,24H2,1H3,(H,25,29)(H,31,32)/t16-/m0/s1
InChIKeyFEVQWEZEGKYISB-INIZCTEOSA-N
XLogP1.65
TPSA211.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

({4-[2-Acetamido-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenyl}carbamoyl)formic acid
CID 23646561
2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 11136043
2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]anilino]-2-oxoacetic acid
CID 44351395
2-(3-((S)-5-((S)-1-amino-3-(3-hydroxy-4-nitrophenyl)-1-oxopropan-2-ylamino)-4-(3,5-dimethoxybenzamido)-5-oxopentylcarbamoyl)phenoxy)acetic acid
CID 46889221
Methyl 2-(4-{2-acetamido-3-[4-(2-hydroxyacetamido)phenyl]propanamido}butoxy)-6-hydroxybenzoate
CID 23646564
methyl 2-[4-[[(2S)-2-acetamido-3-[4-[(2-hydroxyacetyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
CID 44351411
3-Amino-1-(2,4-dimethoxyphenyl)-4-(4-nitrophenyl)azetidin-2-one
CID 129856023
(2R)-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100104952
(2S)-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100104959
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100113021
(2S)-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100113031
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-methylpropanamide
CID 100119500

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid (CID 70038196) is 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid is COC(=O)N(CCCCOc1cccc(O)c1[N+](=O)[O-])C(=O)[C@@H](N)Cc1ccc(NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?
The InChIKey is FEVQWEZEGKYISB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O10/c1-36-23(33)26(11-2-3-12-37-18-6-4-5-17(28)19(18)27(34)35)21(30)16(24)13-14-7-9-15(10-8-14)25-20(29)22(31)32/h4-10,16,28H,2-3,11-13,24H2,1H3,(H,25,29)(H,31,32)/t16-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid?
2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid has a molecular weight of 518.48 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-3-[4-(3-hydroxy-2-nitrophenoxy)butyl-methoxycarbonylamino]-3-oxopropyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 70038196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).