(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid

C15H19NO6 — CID 57299985

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO6/c1-9(2)11(13(17)18)12(14(19)20)16-15(21)22-8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyZFDMDUIPHZVCFR-KIYNQFGBSA-N
MW309.32 g/mol
LogP1.72
Rot. Bonds7

About (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid (PubChem CID 57299985) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
PubChem CID57299985
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO6/c1-9(2)11(13(17)18)12(14(19)20)16-15(21)22-8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11?,12-/m0/s1
InChIKeyZFDMDUIPHZVCFR-KIYNQFGBSA-N
XLogP1.72
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(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
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid (CID 57299985) is (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid is CC(C)C(C(=O)O)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid?
The InChIKey is ZFDMDUIPHZVCFR-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H19NO6/c1-9(2)11(13(17)18)12(14(19)20)16-15(21)22-8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid has a molecular weight of 309.32 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 57299985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).