(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid

C15H22N2O4 — CID 61162507

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
SMILESCC(C)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(2)16-8-7-14(19)17-13(15(20)21)9-11-3-5-12(18)6-4-11/h3-6,10,13,16,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyBPHSYPSCNHXPNM-ZDUSSCGKSA-N
MW294.35 g/mol
LogP0.89
Rot. Bonds8

About (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid (PubChem CID 61162507) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
PubChem CID61162507
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
SMILESCC(C)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10(2)16-8-7-14(19)17-13(15(20)21)9-11-3-5-12(18)6-4-11/h3-6,10,13,16,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyBPHSYPSCNHXPNM-ZDUSSCGKSA-N
XLogP0.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 103940319

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid (CID 61162507) is (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid is CC(C)NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid?
The InChIKey is BPHSYPSCNHXPNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)16-8-7-14(19)17-13(15(20)21)9-11-3-5-12(18)6-4-11/h3-6,10,13,16,18H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid is sourced from PubChem (CID 61162507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).