2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid

C23H34N4O4S — CID 87106569

IUPAC2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid
SMILESCN(C)[C@H]1CCCC[C@@H]1N(C)C[C@@H](Cc1ccc(SC#N)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C23H34N4O4S/c1-25(2)20-6-4-5-7-21(20)26(3)13-18(27(14-22(28)29)15-23(30)31)12-17-8-10-19(11-9-17)32-16-24/h8-11,18,20-21H,4-7,12-15H2,1-3H3,(H,28,29)(H,30,31)/t18-,20+,21+/m1/s1
InChIKeyGFBBGPJQEMBYHK-GIVPXCGWSA-N
MW462.62 g/mol
LogP2.45
Rot. Bonds12

About 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid

2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid (PubChem CID 87106569) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid
PubChem CID87106569
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid
SMILESCN(C)[C@H]1CCCC[C@@H]1N(C)C[C@@H](Cc1ccc(SC#N)cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C23H34N4O4S/c1-25(2)20-6-4-5-7-21(20)26(3)13-18(27(14-22(28)29)15-23(30)31)12-17-8-10-19(11-9-17)32-16-24/h8-11,18,20-21H,4-7,12-15H2,1-3H3,(H,28,29)(H,30,31)/t18-,20+,21+/m1/s1
InChIKeyGFBBGPJQEMBYHK-GIVPXCGWSA-N
XLogP2.45
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid (CID 87106569) is 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid is CN(C)[C@H]1CCCC[C@@H]1N(C)C[C@@H](Cc1ccc(SC#N)cc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid?
The InChIKey is GFBBGPJQEMBYHK-GIVPXCGWSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-25(2)20-6-4-5-7-21(20)26(3)13-18(27(14-22(28)29)15-23(30)31)12-17-8-10-19(11-9-17)32-16-24/h8-11,18,20-21H,4-7,12-15H2,1-3H3,(H,28,29)(H,30,31)/t18-,20+,21+/m1/s1.
What are the key properties of 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid?
2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid has a molecular weight of 462.62 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(2R)-1-[[(1S,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-3-(4-thiocyanatophenyl)propan-2-yl]amino]acetic acid is sourced from PubChem (CID 87106569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).