2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid

C20H26N2O3S — CID 10292811

IUPAC2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
SMILESN[C@H](Cc1csc2ccccc12)C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C20H26N2O3S/c21-16(10-14-12-26-17-7-3-2-6-15(14)17)19(25)22-13-20(11-18(23)24)8-4-1-5-9-20/h2-3,6-7,12,16H,1,4-5,8-11,13,21H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyAOHGGSMFUPWAPI-MRXNPFEDSA-N
MW374.51 g/mol
LogP3.31
Rot. Bonds7

About 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid

2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 10292811) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
PubChem CID10292811
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid
SMILESN[C@H](Cc1csc2ccccc12)C(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C20H26N2O3S/c21-16(10-14-12-26-17-7-3-2-6-15(14)17)19(25)22-13-20(11-18(23)24)8-4-1-5-9-20/h2-3,6-7,12,16H,1,4-5,8-11,13,21H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyAOHGGSMFUPWAPI-MRXNPFEDSA-N
XLogP3.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
2-[1-[[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10155895
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
(3S)-3-amino-4-[[1-(carboxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 90738461
(2S)-2-amino-3-(1-benzothiophen-3-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide;hydrochloride
CID 69484677
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
2-[1-[[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292134
2-[1-[[(3-amino-2-phenylpropanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164548
(2S)-2-amino-3-(1-benzothiophen-3-yl)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 69486492
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441740
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-cyclohexyl-N-(2-methoxyethyl)propanamide
CID 140518634

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid (CID 10292811) is 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid is N[C@H](Cc1csc2ccccc12)C(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is AOHGGSMFUPWAPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O3S/c21-16(10-14-12-26-17-7-3-2-6-15(14)17)19(25)22-13-20(11-18(23)24)8-4-1-5-9-20/h2-3,6-7,12,16H,1,4-5,8-11,13,21H2,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid?
2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 374.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10292811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).