(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid

C15H22N2O3 — CID 58987527

IUPAC(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
SMILESCC(C)CC(=O)NCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-10(2)7-14(18)17-9-12-5-3-11(4-6-12)8-13(16)15(19)20/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyWXCPGZMBZFDZLD-ZDUSSCGKSA-N
MW278.35 g/mol
LogP1.30
Rot. Bonds7

About (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid (PubChem CID 58987527) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
PubChem CID58987527
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
SMILESCC(C)CC(=O)NCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-10(2)7-14(18)17-9-12-5-3-11(4-6-12)8-13(16)15(19)20/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyWXCPGZMBZFDZLD-ZDUSSCGKSA-N
XLogP1.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-[4-[(propan-2-ylamino)methyl]phenyl]propanoic acid
CID 46936944
2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
3-amino-N-[(4-hydroxyphenyl)methyl]butanamide
CID 114332164
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 67120739
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-amino-3-methylbutanoic acid
CID 161457314
3-amino-N-[[4-(2-methylpropyl)phenyl]methyl]propanamide
CID 98783951
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid (CID 58987527) is (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid is CC(C)CC(=O)NCc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid?
The InChIKey is WXCPGZMBZFDZLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)7-14(18)17-9-12-5-3-11(4-6-12)8-13(16)15(19)20/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 58987527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).