(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H21NO4 — CID 2761472

IUPAC(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyJYRWNPUFECDJCX-LBPRGKRZSA-N
MW279.34 g/mol
LogP2.52
Rot. Bonds4

About (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 2761472) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID2761472
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyJYRWNPUFECDJCX-LBPRGKRZSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Nateglinide
CID 5311309
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
Afalanine
CID 2000
Phenylacetyl-L-phenylalanine
CID 47579
L-Phenylalanyl-L-leucine
CID 76808
2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
Glycyl-L-phenylalanine
CID 92953
Leu-phe
CID 6992310
N-Carbamoylphenylalanine
CID 446054

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 2761472) is (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JYRWNPUFECDJCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 2761472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).