(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H15BrN2O5 — CID 107824128

IUPAC(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5,15H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyYHENBGREQHGCDJ-JTQLQIEISA-N
MW359.18 g/mol
LogP1.17
Rot. Bonds6

About (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107824128) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107824128
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(N)c(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5,15H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyYHENBGREQHGCDJ-JTQLQIEISA-N
XLogP1.17
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107824128) is (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1ccc(N)c(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is YHENBGREQHGCDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-21-11(17)5-4-10(13(19)20)16-12(18)7-2-3-9(15)8(14)6-7/h2-3,6,10H,4-5,15H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 359.18 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-3-bromobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107824128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).