2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid

C15H22N2O4 — CID 61160929

IUPAC2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C15H22N2O4/c1-3-10(2)17(9-14(19)20)15(21)13(16)8-11-4-6-12(18)7-5-11/h4-7,10,13,18H,3,8-9,16H2,1-2H3,(H,19,20)/t10?,13-/m0/s1
InChIKeyJSLKDVSHDVSMBL-HQVZTVAUSA-N
MW294.35 g/mol
LogP0.97
Rot. Bonds7

About 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid

2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid (PubChem CID 61160929) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
PubChem CID61160929
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C15H22N2O4/c1-3-10(2)17(9-14(19)20)15(21)13(16)8-11-4-6-12(18)7-5-11/h4-7,10,13,18H,3,8-9,16H2,1-2H3,(H,19,20)/t10?,13-/m0/s1
InChIKeyJSLKDVSHDVSMBL-HQVZTVAUSA-N
XLogP0.97
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-amino-3-phenylpropanoyl]-butan-2-ylamino]acetic acid
CID 78985735
2-amino-N-butan-2-yl-3-(4-hydroxyphenyl)-N-(2-methoxyethyl)propanamide
CID 76911958
2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-(2-methylbutyl)propanamide
CID 114350573
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid
CID 104905324
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 61156291
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(2-methylbutyl)propanamide
CID 76893519
(2S)-2-amino-N-butan-2-yl-3-(3,4-dihydroxyphenyl)-N-ethylpropanamide
CID 61154165
2-amino-3-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 76893980
(2S)-2-amino-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)-N-(2-methylpropyl)propanamide
CID 61163222
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-methoxyethyl)amino]acetic acid
CID 79272186
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-methoxyethyl)amino]acetic acid
CID 103869710
(2R)-2-amino-N-(2-amino-2-oxoethyl)-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 103101968

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid (CID 61160929) is 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid?
The InChIKey is JSLKDVSHDVSMBL-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-10(2)17(9-14(19)20)15(21)13(16)8-11-4-6-12(18)7-5-11/h4-7,10,13,18H,3,8-9,16H2,1-2H3,(H,19,20)/t10?,13-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid?
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 61160929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).