(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid

C18H17NO4S — CID 155327439

IUPAC(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid
SMILESO=C(N[C@@]1(Cc2ccccc2)SC1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H17NO4S/c20-16(21)15-18(24-15,11-13-7-3-1-4-8-13)19-17(22)23-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,22)(H,20,21)/t15?,18-/m0/s1
InChIKeyDKSBMKZJPZFIQX-PKHIMPSTSA-N
MW343.40 g/mol
LogP3.05
Rot. Bonds6

About (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid

(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid (PubChem CID 155327439) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid
PubChem CID155327439
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid
SMILESO=C(N[C@@]1(Cc2ccccc2)SC1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H17NO4S/c20-16(21)15-18(24-15,11-13-7-3-1-4-8-13)19-17(22)23-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,22)(H,20,21)/t15?,18-/m0/s1
InChIKeyDKSBMKZJPZFIQX-PKHIMPSTSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69305582
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-chlorocarbamate
CID 2755304
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-benzamidocarbamate
CID 4935848
benzyl N-[(3S,6R,7aR)-6-benzyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10550307
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid?
The IUPAC name of (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid (CID 155327439) is (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid.
What is the SMILES notation for (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid?
The canonical SMILES for (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid is O=C(N[C@@]1(Cc2ccccc2)SC1C(=O)O)OCc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid?
The InChIKey is DKSBMKZJPZFIQX-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-16(21)15-18(24-15,11-13-7-3-1-4-8-13)19-17(22)23-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,22)(H,20,21)/t15?,18-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid?
(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid is sourced from PubChem (CID 155327439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).