(2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid

C16H20N2O4S — CID 176975702

IUPAC(2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid
SMILESNCCCC[C@H](NC(=O)OCc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C16H20N2O4S/c17-8-4-3-6-13(15(19)20)18-16(21)22-10-12-9-11-5-1-2-7-14(11)23-12/h1-2,5,7,9,13H,3-4,6,8,10,17H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyDMAOSPVQTGDESZ-ZDUSSCGKSA-N
MW336.41 g/mol
LogP2.71
Rot. Bonds8

About (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 176975702) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid
PubChem CID176975702
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid
SMILESNCCCC[C@H](NC(=O)OCc1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C16H20N2O4S/c17-8-4-3-6-13(15(19)20)18-16(21)22-10-12-9-11-5-1-2-7-14(11)23-12/h1-2,5,7,9,13H,3-4,6,8,10,17H2,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyDMAOSPVQTGDESZ-ZDUSSCGKSA-N
XLogP2.71
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N6-[(Benzyloxy)carbonyl]-N2-(2-thienylcarbonyl)-L-lysine
CID 44586530
(S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 2761477
(R)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 7020915
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate
CID 69893793
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 15172403
Methyl (r)-2-[(benzyloxy)carbonylamino]-3-(3-thienyl)propanoate
CID 101670316
(s)-2-Benzyloxycarbonylamino-4-methylpentyl thiolacetate
CID 129823486
(s)-2-Benzyloxycarbonylamino-3-phenylpropyl thiolacetate
CID 129823508
2-[[4-Fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]pentanoic acid
CID 120237072
(2S)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid
CID 120614201
(E)-2-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hex-4-enoic acid
CID 120692615
2-[[4-Fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]hexanoic acid
CID 121816406

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid (CID 176975702) is (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid is NCCCC[C@H](NC(=O)OCc1cc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is DMAOSPVQTGDESZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O4S/c17-8-4-3-6-13(15(19)20)18-16(21)22-10-12-9-11-5-1-2-7-14(11)23-12/h1-2,5,7,9,13H,3-4,6,8,10,17H2,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid?
(2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(1-benzothiophen-2-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 176975702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).