(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide

C21H31N3O2S — CID 70294424

IUPAC(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide
SMILESCc1ccc(OC[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C
InChIInChI=1S/C21H31N3O2S/c1-15-8-9-18(12-16(15)2)26-14-17(6-3-4-10-22)24-21(25)20(23)13-19-7-5-11-27-19/h5,7-9,11-12,17,20H,3-4,6,10,13-14,22-23H2,1-2H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyZUEVEKRWASQGGK-PXNSSMCTSA-N
MW389.57 g/mol
LogP2.93
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide (PubChem CID 70294424) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide
PubChem CID70294424
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide
SMILESCc1ccc(OC[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C
InChIInChI=1S/C21H31N3O2S/c1-15-8-9-18(12-16(15)2)26-14-17(6-3-4-10-22)24-21(25)20(23)13-19-7-5-11-27-19/h5,7-9,11-12,17,20H,3-4,6,10,13-14,22-23H2,1-2H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyZUEVEKRWASQGGK-PXNSSMCTSA-N
XLogP2.93
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.93
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

2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482
(2S)-2,6-diamino-N-(thiophen-2-ylmethyl)hexanamide
CID 70869921
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
(2S)-2-amino-N-[(1S)-1-cyano-3-phenylpropyl]-3-thiophen-2-ylpropanamide
CID 46883428
2-(3,4-dimethylphenoxy)-1-thiophen-2-ylethanone
CID 43412330
2-(3,4-dimethylphenoxy)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78760305
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-2-thiophen-2-ylacetamide
CID 32576120
2-amino-4-[3-(3,4-dimethylphenoxy)propylsulfanyl]butanoic acid
CID 60929016
N-[1-(4-methylphenoxy)propan-2-yl]-2-thiophen-2-ylacetamide
CID 47450824
1-(2-methyl-4-phenylmethoxyphenyl)-2-thiophen-2-ylethanone
CID 146005163
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
N-[(Z)-3-[1-(3,4-dimethylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133185059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide (CID 70294424) is (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide is Cc1ccc(OC[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide?
The InChIKey is ZUEVEKRWASQGGK-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-15-8-9-18(12-16(15)2)26-14-17(6-3-4-10-22)24-21(25)20(23)13-19-7-5-11-27-19/h5,7-9,11-12,17,20H,3-4,6,10,13-14,22-23H2,1-2H3,(H,24,25)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 389.57 g/mol, XLogP of 2.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 70294424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).