trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C13H15NO4 — CID 176961744

IUPACtrans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@H](O)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO4/c1-8(15)11(16)14-13(12(17)18)7-10(13)9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,14,16)(H,17,18)/t8-,10+,13-/m0/s1
InChIKeyBRXBEJFGJDHOOM-PLMOITTCSA-N
MW249.27 g/mol
LogP0.49
Rot. Bonds4

About trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 176961744) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID176961744
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nametrans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESC[C@H](O)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1
InChIInChI=1S/C13H15NO4/c1-8(15)11(16)14-13(12(17)18)7-10(13)9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,14,16)(H,17,18)/t8-,10+,13-/m0/s1
InChIKeyBRXBEJFGJDHOOM-PLMOITTCSA-N
XLogP0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
1-(cyclobutanecarbonylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 84559564
1-[(4-chlorobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559124
1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617
2-phenyl-1-(thiophene-2-carbonylamino)cyclopropane-1-carboxylic acid
CID 84559514
1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84558954
1-[[2-(2-methoxyphenoxy)acetyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559632
2-phenyl-1-(pyrazine-2-carbonylamino)cyclopropane-1-carboxylic acid
CID 148952571
1-[4-(4-methoxyphenoxy)butanoylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559138
1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559554

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 176961744) is trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid is C[C@H](O)C(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is BRXBEJFGJDHOOM-PLMOITTCSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(15)11(16)14-13(12(17)18)7-10(13)9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,14,16)(H,17,18)/t8-,10+,13-/m0/s1.
What are the key properties of trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[(2S)-2-hydroxypropanoyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 176961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).