(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C14H19NO5 — CID 58703506

IUPAC(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@H]([C@H](C)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(10(2)16)12(13(17)18)15-14(19)20-8-11-6-4-3-5-7-11/h3-7,9-10,12,16H,8H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-,12-/m0/s1
InChIKeyNTMZMAYJCUERNF-NHCYSSNCSA-N
MW281.31 g/mol
LogP1.38
Rot. Bonds6

About (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 58703506) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID58703506
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESC[C@@H]([C@H](C)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-9(10(2)16)12(13(17)18)15-14(19)20-8-11-6-4-3-5-7-11/h3-7,9-10,12,16H,8H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-,12-/m0/s1
InChIKeyNTMZMAYJCUERNF-NHCYSSNCSA-N
XLogP1.38
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
CID 91872589
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 58703506) is (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is C[C@@H]([C@H](C)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is NTMZMAYJCUERNF-NHCYSSNCSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(10(2)16)12(13(17)18)15-14(19)20-8-11-6-4-3-5-7-11/h3-7,9-10,12,16H,8H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-,12-/m0/s1.
What are the key properties of (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 58703506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).