(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid

C14H18N2O5 — CID 125473444

IUPAC(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
SMILESCNc1ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-15-10-5-3-9(4-6-10)13(18)16-11(14(19)20)7-8-12(17)21-2/h3-6,11,15H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyVFVTWBRQRTYMRP-NSHDSACASA-N
MW294.31 g/mol
LogP0.86
Rot. Bonds7

About (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 125473444) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
PubChem CID125473444
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
SMILESCNc1ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-15-10-5-3-9(4-6-10)13(18)16-11(14(19)20)7-8-12(17)21-2/h3-6,11,15H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyVFVTWBRQRTYMRP-NSHDSACASA-N
XLogP0.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
(2R)-5-methoxy-2-[(6-methoxypyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820810
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824128
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
magnesium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947646
calcium;(2S)-2-benzamido-5-(methylaminooxy)-5-oxopentanoic acid;hydride
CID 174947679

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid (CID 125473444) is (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid is CNc1ccc(C(=O)N[C@@H](CCC(=O)OC)C(=O)O)cc1.
What is the InChIKey of (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is VFVTWBRQRTYMRP-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-15-10-5-3-9(4-6-10)13(18)16-11(14(19)20)7-8-12(17)21-2/h3-6,11,15H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 125473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).