2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid

About 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid (PubChem CID 142509221) has the molecular formula C27H38N4O10S and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid.

Molecular Properties

Compound Name	2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
PubChem CID	142509221
Molecular Formula	C27H38N4O10S
Molecular Weight	610.69 g/mol
Exact Mass	610.23
IUPAC Name	2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
SMILES	CC(=S)Nc1ccc(C[C@H](CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChI	InChI=1S/C27H38N4O10S/c1-17(42)28-19-8-6-18(7-9-19)10-20(29(12-23(32)33)13-24(34)35)11-30(14-25(36)37)21-4-2-3-5-22(21)31(15-26(38)39)16-27(40)41/h6-9,20-22H,2-5,10-16H2,1H3,(H,28,42)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t20-,21+,22+/m1/s1
InChIKey	BPLAPZZVKITQHR-FSSWDIPSSA-N
XLogP	1.00
TPSA	208.25 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	18
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

The IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid (CID 142509221) is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

The canonical SMILES for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid is CC(=S)Nc1ccc(C[C@H](CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.

What is the InChIKey of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

The InChIKey is BPLAPZZVKITQHR-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H38N4O10S/c1-17(42)28-19-8-6-18(7-9-19)10-20(29(12-23(32)33)13-24(34)35)11-30(14-25(36)37)21-4-2-3-5-22(21)31(15-26(38)39)16-27(40)41/h6-9,20-22H,2-5,10-16H2,1H3,(H,28,42)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t20-,21+,22+/m1/s1.

What are the key properties of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid?

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid has a molecular weight of 610.69 g/mol, XLogP of 1.00, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2R)-2-[bis(carboxymethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 142509221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).