4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate

C15H21N2O4- — CID 102185128

IUPAC4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/p-1/t12-,13-/m0/s1
InChIKeyAUEJLPRZGVVDNU-STQMWFEESA-M
MW293.34 g/mol
LogP0.25
Rot. Bonds7

About 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate

4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate (PubChem CID 102185128) has the molecular formula C15H21N2O4- and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate
PubChem CID102185128
Molecular FormulaC15H21N2O4-
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/p-1/t12-,13-/m0/s1
InChIKeyAUEJLPRZGVVDNU-STQMWFEESA-M
XLogP0.25
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 146013504
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18231931
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 19951974
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 25168426
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19951822
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19950109
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18232038

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate?
The IUPAC name of 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate (CID 102185128) is 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate.
What is the SMILES notation for 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate?
The canonical SMILES for 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O.
What is the InChIKey of 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate?
The InChIKey is AUEJLPRZGVVDNU-STQMWFEESA-M. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/p-1/t12-,13-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate?
4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate has a molecular weight of 293.34 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-oxopropyl]phenolate is sourced from PubChem (CID 102185128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).