(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid

C24H27N3O7 — CID 101448883

IUPAC(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O7/c1-16(28)26(19(23(31)32)12-17-8-4-2-5-9-17)15-22(30)27(14-21(25)29)20(24(33)34)13-18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3,(H2,25,29)(H,31,32)(H,33,34)/t19-,20-/m0/s1
InChIKeyBTLIGHIATNNRSU-PMACEKPBSA-N
MW469.49 g/mol
LogP0.54
Rot. Bonds12

About (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid

(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid (PubChem CID 101448883) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
PubChem CID101448883
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O7/c1-16(28)26(19(23(31)32)12-17-8-4-2-5-9-17)15-22(30)27(14-21(25)29)20(24(33)34)13-18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3,(H2,25,29)(H,31,32)(H,33,34)/t19-,20-/m0/s1
InChIKeyBTLIGHIATNNRSU-PMACEKPBSA-N
XLogP0.54
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid (CID 101448883) is (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid is CC(=O)N(CC(=O)N(CC(N)=O)[C@@H](Cc1ccccc1)C(=O)O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
The InChIKey is BTLIGHIATNNRSU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-16(28)26(19(23(31)32)12-17-8-4-2-5-9-17)15-22(30)27(14-21(25)29)20(24(33)34)13-18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3,(H2,25,29)(H,31,32)(H,33,34)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid?
(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid has a molecular weight of 469.49 g/mol, XLogP of 0.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101448883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).