(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid

C14H20N2O4 — CID 62989102

IUPAC(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid
SMILESCC(CCNC(=O)N[C@@H](CO)C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-10(11-5-3-2-4-6-11)7-8-15-14(20)16-12(9-17)13(18)19/h2-6,10,12,17H,7-9H2,1H3,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1
InChIKeyCWBZELZRCWKPGB-KFJBMODSSA-N
MW280.32 g/mol
LogP0.92
Rot. Bonds7

About (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid

(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid (PubChem CID 62989102) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid
PubChem CID62989102
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid
SMILESCC(CCNC(=O)N[C@@H](CO)C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O4/c1-10(11-5-3-2-4-6-11)7-8-15-14(20)16-12(9-17)13(18)19/h2-6,10,12,17H,7-9H2,1H3,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1
InChIKeyCWBZELZRCWKPGB-KFJBMODSSA-N
XLogP0.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
(2R)-4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 104591974
4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 103994328
N-(3-phenylbutyl)benzamide
CID 62403316
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 64694950
2-[methyl(3-phenylbutylcarbamoyl)amino]propanoic acid
CID 62988748
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid (CID 62989102) is (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid is CC(CCNC(=O)N[C@@H](CO)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid?
The InChIKey is CWBZELZRCWKPGB-KFJBMODSSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(11-5-3-2-4-6-11)7-8-15-14(20)16-12(9-17)13(18)19/h2-6,10,12,17H,7-9H2,1H3,(H,18,19)(H2,15,16,20)/t10?,12-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid?
(2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(3-phenylbutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 62989102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).