methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

C13H17NO5 — CID 56634953

IUPACmethyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO5/c1-9(11(15)12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m0/s1
InChIKeyTYWVFLIFCCOGEG-GXSJLCMTSA-N
MW267.28 g/mol
LogP0.84
Rot. Bonds5

About methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 56634953) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID56634953
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO5/c1-9(11(15)12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m0/s1
InChIKeyTYWVFLIFCCOGEG-GXSJLCMTSA-N
XLogP0.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (4R,5S)-4-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)hexanoate
CID 10804650
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (CID 56634953) is methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is TYWVFLIFCCOGEG-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9(11(15)12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 267.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 56634953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).