(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate

C16H21NO8 — CID 11717354

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](N)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C12H15NO2.C4H6O6/c1-15-12(14)10-7-9(10)11(13)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6,9-11H,7,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-,10-,11+;1-,2-/m00/s1
InChIKeyGDFKUQPPRPTPHB-CLMMOYJQSA-N
MW355.34 g/mol
LogP-0.63
Rot. Bonds6

About (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate

(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 11717354) has the molecular formula C16H21NO8 and a molecular weight of 355.34 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate
PubChem CID11717354
Molecular FormulaC16H21NO8
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](N)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C12H15NO2.C4H6O6/c1-15-12(14)10-7-9(10)11(13)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6,9-11H,7,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-,10-,11+;1-,2-/m00/s1
InChIKeyGDFKUQPPRPTPHB-CLMMOYJQSA-N
XLogP-0.63
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1R,2S)-2-[amino(phenyl)methyl]-N,N-diethylcyclopropane-1-carboxamide
CID 71293368
methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 15813496
2-[amino-(4-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116938559
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
cis-methyl (1R,2S)-2-[(1S)-1-(1,3-dioxoisoindol-2-yl)-2-methoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 23249081
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
cis-methyl (1R,2S)-2-[(R)-[(2,5-dimethylpyrazole-3-carbonyl)amino]-phenylmethyl]cyclopropane-1-carboxylate
CID 21014181
cis-methyl (1R,2S)-2-[(R)-phenyl-(pyrazine-2-carbonylamino)methyl]cyclopropane-1-carboxylate
CID 21014180
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid;methane
CID 159519060

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate (CID 11717354) is (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](N)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is GDFKUQPPRPTPHB-CLMMOYJQSA-N. The full InChI is InChI=1S/C12H15NO2.C4H6O6/c1-15-12(14)10-7-9(10)11(13)8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6,9-11H,7,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-,10-,11+;1-,2-/m00/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate?
(2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 355.34 g/mol, XLogP of -0.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioic acid;trans-methyl (1S,2S)-2-[(S)-amino(phenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11717354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).