(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid

C34H37N3O5 — CID 56670479

IUPAC(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C34H37N3O5/c1-22(2)21-42-31-20-27(15-17-29(31)36-33(39)28(35)16-13-23-8-4-3-5-9-23)32(38)37-30(34(40)41)19-24-12-14-25-10-6-7-11-26(25)18-24/h3-12,14-15,17-18,20,22,28,30H,13,16,19,21,35H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t28-,30-/m0/s1
InChIKeyINHSJDGSZBKJHW-JDXGNMNLSA-N
MW567.69 g/mol
LogP5.20
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 56670479) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID56670479
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C34H37N3O5/c1-22(2)21-42-31-20-27(15-17-29(31)36-33(39)28(35)16-13-23-8-4-3-5-9-23)32(38)37-30(34(40)41)19-24-12-14-25-10-6-7-11-26(25)18-24/h3-12,14-15,17-18,20,22,28,30H,13,16,19,21,35H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t28-,30-/m0/s1
InChIKeyINHSJDGSZBKJHW-JDXGNMNLSA-N
XLogP5.20
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 56670479) is (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is INHSJDGSZBKJHW-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-22(2)21-42-31-20-27(15-17-29(31)36-33(39)28(35)16-13-23-8-4-3-5-9-23)32(38)37-30(34(40)41)19-24-12-14-25-10-6-7-11-26(25)18-24/h3-12,14-15,17-18,20,22,28,30H,13,16,19,21,35H2,1-2H3,(H,36,39)(H,37,38)(H,40,41)/t28-,30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 567.69 g/mol, XLogP of 5.20, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 56670479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).