methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

C16H21NO5 — CID 67247253

IUPACmethyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(O)C(CC1CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-21-15(19)14(18)13(9-11-7-8-11)17-16(20)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H,17,20)
InChIKeyRBZXVUFIJCXNSO-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.62
Rot. Bonds7

About methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 67247253) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID67247253
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(O)C(CC1CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-21-15(19)14(18)13(9-11-7-8-11)17-16(20)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H,17,20)
InChIKeyRBZXVUFIJCXNSO-UHFFFAOYSA-N
XLogP1.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (CID 67247253) is methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(O)C(CC1CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RBZXVUFIJCXNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-21-15(19)14(18)13(9-11-7-8-11)17-16(20)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H,17,20).
What are the key properties of methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 307.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 67247253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).