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

C19H21NO5 — CID 7018808

IUPACbenzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1
InChIKeyVBKUVUJWFDXTMS-PBHICJAKSA-N
MW343.38 g/mol
LogP2.41
Rot. Bonds7

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

benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 7018808) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID7018808
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1
InChIKeyVBKUVUJWFDXTMS-PBHICJAKSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-carbobenzyloxyalanine
CID 736104
N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
Benzyloxycarbonyl-L-phenylalanine
CID 70878
N-Carbobenzoyl-DL-valine
CID 97743
Tl-3-093
CID 444425
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-Cbz-d-alanine
CID 70832
N-Carbobenzyloxy-D-serine-beta-lactone
CID 489183
N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (CID 7018808) is benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is VBKUVUJWFDXTMS-PBHICJAKSA-N. The full InChI is InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 343.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 7018808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).