2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate

C12H19NO3S — CID 68854928

IUPAC2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](CO)Cc1ccsc1
InChIInChI=1S/C12H19NO3S/c1-9(2)7-16-12(15)13-11(6-14)5-10-3-4-17-8-10/h3-4,8-9,11,14H,5-7H2,1-2H3,(H,13,15)/t11-/m0/s1
InChIKeyPIKOXHVBIDCPMA-NSHDSACASA-N
MW257.35 g/mol
LogP2.03
Rot. Bonds6

About 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate (PubChem CID 68854928) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate
PubChem CID68854928
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@H](CO)Cc1ccsc1
InChIInChI=1S/C12H19NO3S/c1-9(2)7-16-12(15)13-11(6-14)5-10-3-4-17-8-10/h3-4,8-9,11,14H,5-7H2,1-2H3,(H,13,15)/t11-/m0/s1
InChIKeyPIKOXHVBIDCPMA-NSHDSACASA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 144792682
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755950
2-(1-thiophen-3-ylpropan-2-ylamino)propane-1,3-diol
CID 115724134
N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylacetamide
CID 103920243
2-methylpropyl N-[(2S)-1-[4-(1-ethoxyethenyl)phenyl]-4-hydroxybutan-2-yl]carbamate
CID 69183987
2-(1-thiophen-3-ylpropan-2-ylamino)propan-1-ol
CID 115724718
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
CID 103246488
4-amino-3-methoxy-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 103155651
1-thiophen-3-ylpropan-2-ylthiourea
CID 61473973

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate (CID 68854928) is 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate is CC(C)COC(=O)N[C@H](CO)Cc1ccsc1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate?
The InChIKey is PIKOXHVBIDCPMA-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)7-16-12(15)13-11(6-14)5-10-3-4-17-8-10/h3-4,8-9,11,14H,5-7H2,1-2H3,(H,13,15)/t11-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate has a molecular weight of 257.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 68854928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).