(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

C14H17NO6S — CID 58363617

IUPAC(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESO=C(N[C@@H](CC1CC1)C(=O)S(=O)(=O)O)OCc1ccccc1
InChIInChI=1S/C14H17NO6S/c16-13(22(18,19)20)12(8-10-6-7-10)15-14(17)21-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,17)(H,18,19,20)/t12-/m0/s1
InChIKeyQSNMABNJTWQSSE-LBPRGKRZSA-N
MW327.36 g/mol
LogP1.50
Rot. Bonds6

About (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid

(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 58363617) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
PubChem CID58363617
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESO=C(N[C@@H](CC1CC1)C(=O)S(=O)(=O)O)OCc1ccccc1
InChIInChI=1S/C14H17NO6S/c16-13(22(18,19)20)12(8-10-6-7-10)15-14(17)21-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,17)(H,18,19,20)/t12-/m0/s1
InChIKeyQSNMABNJTWQSSE-LBPRGKRZSA-N
XLogP1.50
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate
CID 171775292
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid (CID 58363617) is (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is O=C(N[C@@H](CC1CC1)C(=O)S(=O)(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is QSNMABNJTWQSSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-13(22(18,19)20)12(8-10-6-7-10)15-14(17)21-9-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,15,17)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid?
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 327.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 58363617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).