(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid

C15H22N2O4 — CID 107841058

IUPAC(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid
SMILESCC(C)(CCc1ccccc1)NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,9-8-11-6-4-3-5-7-11)17-14(21)16-10-12(18)13(19)20/h3-7,12,18H,8-10H2,1-2H3,(H,19,20)(H2,16,17,21)/t12-/m0/s1
InChIKeyKXXNLVUSUBCNQD-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.14
Rot. Bonds7

About (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid (PubChem CID 107841058) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid
PubChem CID107841058
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid
SMILESCC(C)(CCc1ccccc1)NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,9-8-11-6-4-3-5-7-11)17-14(21)16-10-12(18)13(19)20/h3-7,12,18H,8-10H2,1-2H3,(H,19,20)(H2,16,17,21)/t12-/m0/s1
InChIKeyKXXNLVUSUBCNQD-LBPRGKRZSA-N
XLogP1.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-(2-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 107841057
(2S)-2-hydroxy-3-(2-phenylpropan-2-ylcarbamoylamino)propanoic acid
CID 114264145
2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid
CID 82129385
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
2-hydroxy-3-[[methyl(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 66166586
(2S)-2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)butanamide
CID 104863039
(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
CID 107835779
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
CID 107840975
2-amino-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115734086
(2S)-2-amino-4-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 103832792
3-[(2-methyl-4-phenylbutan-2-yl)amino]propane-1,2-diol
CID 12855751
2-[(2-methyl-4-phenylbutan-2-yl)amino]-1-phenylethanol
CID 115690807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid (CID 107841058) is (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid is CC(C)(CCc1ccccc1)NC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid?
The InChIKey is KXXNLVUSUBCNQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,9-8-11-6-4-3-5-7-11)17-14(21)16-10-12(18)13(19)20/h3-7,12,18H,8-10H2,1-2H3,(H,19,20)(H2,16,17,21)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107841058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).