(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid

C17H23N3O6 — CID 10642580

IUPAC(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyGJBNZUJANWUXPU-KBPBESRZSA-N
MW365.39 g/mol
LogP-0.04
Rot. Bonds8

About (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 10642580) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
PubChem CID10642580
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyGJBNZUJANWUXPU-KBPBESRZSA-N
XLogP-0.04
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid (CID 10642580) is (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid is CC(=O)N[C@@H](CO)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is GJBNZUJANWUXPU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-9(2)14(17(25)26)20-15(23)11-4-6-12(7-5-11)19-16(24)13(8-21)18-10(3)22/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 365.39 g/mol, XLogP of -0.04, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10642580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).