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

C18H27NO5 — CID 121225678

IUPACbenzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO5/c1-12(2)15(20)14(19-17(22)24-18(3,4)5)16(21)23-11-13-9-7-6-8-10-13/h6-10,12,14-15,20H,11H2,1-5H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyKMWKIMIZJOHYIA-LSDHHAIUSA-N
MW337.42 g/mol
LogP2.64
Rot. Bonds6

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

benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 121225678) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID121225678
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namebenzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO5/c1-12(2)15(20)14(19-17(22)24-18(3,4)5)16(21)23-11-13-9-7-6-8-10-13/h6-10,12,14-15,20H,11H2,1-5H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyKMWKIMIZJOHYIA-LSDHHAIUSA-N
XLogP2.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
Benzyloxycarbonyl-L-phenylalanine
CID 70878
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-carbobenzyloxyalanine
CID 736104
N-Carbobenzoyl-DL-valine
CID 97743
L-Glutamic acid, N-((phenylmethoxy)carbonyl)-
CID 70866
Benzyl 3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 562178
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-Cbz-d-alanine
CID 70832
N-alpha-t-Butyloxycarbonyl-D-glutamic acid benzyl ester
CID 7010515
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 121225678) is benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is KMWKIMIZJOHYIA-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27NO5/c1-12(2)15(20)14(19-17(22)24-18(3,4)5)16(21)23-11-13-9-7-6-8-10-13/h6-10,12,14-15,20H,11H2,1-5H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
benzyl (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 337.42 g/mol, XLogP of 2.64, 6 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-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 121225678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).