(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

About (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (PubChem CID 15340697) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
PubChem CID	15340697
Molecular Formula	C24H32N2O9
Molecular Weight	492.53 g/mol
Exact Mass	492.21
IUPAC Name	(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILES	COCCOC[C@H](CC1(C(=O)N[C@H]2COc3ccccc3N(CC(=O)O)C2=O)CCCC1)C(=O)O
InChI	InChI=1S/C24H32N2O9/c1-33-10-11-34-14-16(22(30)31)12-24(8-4-5-9-24)23(32)25-17-15-35-19-7-3-2-6-18(19)26(21(17)29)13-20(27)28/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,25,32)(H,27,28)(H,30,31)/t16-,17-/m0/s1
InChIKey	BWENDEFCOYVUEN-IRXDYDNUSA-N
XLogP	1.30
TPSA	151.70 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?

The IUPAC name of (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (CID 15340697) is (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.

What is the SMILES notation for (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?

The canonical SMILES for (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is COCCOC[C@H](CC1(C(=O)N[C@H]2COc3ccccc3N(CC(=O)O)C2=O)CCCC1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?

The InChIKey is BWENDEFCOYVUEN-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H32N2O9/c1-33-10-11-34-14-16(22(30)31)12-24(8-4-5-9-24)23(32)25-17-15-35-19-7-3-2-6-18(19)26(21(17)29)13-20(27)28/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,25,32)(H,27,28)(H,30,31)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?

(2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 492.53 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 15340697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).