(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid

C16H21NO4S — CID 123552479

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC=CC=Cc1cccs1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-13(14(18)19)10-6-4-5-8-12-9-7-11-22-12/h4-9,11,13H,10H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBNLGJECCISIPHX-ZDUSSCGKSA-N
MW323.41 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid (PubChem CID 123552479) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid
PubChem CID123552479
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC=CC=Cc1cccs1)C(=O)O
InChIInChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-13(14(18)19)10-6-4-5-8-12-9-7-11-22-12/h4-9,11,13H,10H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBNLGJECCISIPHX-ZDUSSCGKSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid (CID 123552479) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid is CC(C)(C)OC(=O)N[C@@H](CC=CC=Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid?
The InChIKey is BNLGJECCISIPHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-13(14(18)19)10-6-4-5-8-12-9-7-11-22-12/h4-9,11,13H,10H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid has a molecular weight of 323.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiophen-2-ylhepta-4,6-dienoic acid is sourced from PubChem (CID 123552479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).