2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

C22H24N2O5 — CID 15614980

IUPAC2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N2O5/c1-15(23-22(28)29-14-16-6-3-2-4-7-16)21(27)24(13-20(25)26)19-11-10-17-8-5-9-18(17)12-19/h2-4,6-7,10-12,15H,5,8-9,13-14H2,1H3,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyOBOIQAMNDDAQBJ-HNNXBMFYSA-N
MW396.44 g/mol
LogP2.91
Rot. Bonds7

About 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (PubChem CID 15614980) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
PubChem CID15614980
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N2O5/c1-15(23-22(28)29-14-16-6-3-2-4-7-16)21(27)24(13-20(25)26)19-11-10-17-8-5-9-18(17)12-19/h2-4,6-7,10-12,15H,5,8-9,13-14H2,1H3,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyOBOIQAMNDDAQBJ-HNNXBMFYSA-N
XLogP2.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (CID 15614980) is 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
The InChIKey is OBOIQAMNDDAQBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15(23-22(28)29-14-16-6-3-2-4-7-16)21(27)24(13-20(25)26)19-11-10-17-8-5-9-18(17)12-19/h2-4,6-7,10-12,15H,5,8-9,13-14H2,1H3,(H,23,28)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?
2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid has a molecular weight of 396.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-5-yl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 15614980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).