(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid

C14H20N2O4 — CID 107838215

IUPAC(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(CN(C)C(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-10-3-5-11(6-4-10)9-16(2)14(20)15-8-7-12(17)13(18)19/h3-6,12,17H,7-9H2,1-2H3,(H,15,20)(H,18,19)/t12-/m0/s1
InChIKeyIJNIEKKEDKIELD-LBPRGKRZSA-N
MW280.32 g/mol
LogP0.97
Rot. Bonds6

About (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 107838215) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
PubChem CID107838215
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(CN(C)C(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C14H20N2O4/c1-10-3-5-11(6-4-10)9-16(2)14(20)15-8-7-12(17)13(18)19/h3-6,12,17H,7-9H2,1-2H3,(H,15,20)(H,18,19)/t12-/m0/s1
InChIKeyIJNIEKKEDKIELD-LBPRGKRZSA-N
XLogP0.97
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
CID 65218795
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
1-benzyl-1-methyl-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874551
2-hydroxy-4-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
CID 107839327
5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686336
4-methoxy-2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 62480404
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
(2S)-4-[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839136
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid (CID 107838215) is (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid is Cc1ccc(CN(C)C(=O)NCC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is IJNIEKKEDKIELD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-3-5-11(6-4-10)9-16(2)14(20)15-8-7-12(17)13(18)19/h3-6,12,17H,7-9H2,1-2H3,(H,15,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107838215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).