(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C15H21NO5 — CID 67719193

IUPAC(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(20)16-15(4,12(18)19)11(17)10-8-6-5-7-9-10/h5-9,11,17H,1-4H3,(H,16,20)(H,18,19)/t11-,15-/m0/s1
InChIKeyQLCJNUIBCCGUDM-NHYWBVRUSA-N
MW295.33 g/mol
LogP2.09
Rot. Bonds4

About (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 67719193) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID67719193
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(20)16-15(4,12(18)19)11(17)10-8-6-5-7-9-10/h5-9,11,17H,1-4H3,(H,16,20)(H,18,19)/t11-,15-/m0/s1
InChIKeyQLCJNUIBCCGUDM-NHYWBVRUSA-N
XLogP2.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22874185
3-hydroxy-2-methyl-2-(methylamino)-3-phenylpropanoic acid
CID 555334
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 67719193) is (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@](C)(C(=O)O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is QLCJNUIBCCGUDM-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(20)16-15(4,12(18)19)11(17)10-8-6-5-7-9-10/h5-9,11,17H,1-4H3,(H,16,20)(H,18,19)/t11-,15-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67719193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).