(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H23NO5 — CID 57312616

IUPAC(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](Cc1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-10-12(13(18)14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1
InChIKeyGECWULJPPTWGJW-OLZOCXBDSA-N
MW309.36 g/mol
LogP1.82
Rot. Bonds6

About (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 57312616) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID57312616
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](Cc1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-10-12(13(18)14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1
InChIKeyGECWULJPPTWGJW-OLZOCXBDSA-N
XLogP1.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[4-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate
CID 22910330
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 57312616) is (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC[C@@H](Cc1ccccc1)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GECWULJPPTWGJW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-10-12(13(18)14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 309.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 57312616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).