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

C33H35N3O5 — CID 56660119

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]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)Cc1ccccc1
InChIInChI=1S/C33H35N3O5/c1-21(2)20-41-30-19-26(14-15-28(30)35-32(38)27(34)17-22-8-4-3-5-9-22)31(37)36-29(33(39)40)18-23-12-13-24-10-6-7-11-25(24)16-23/h3-16,19,21,27,29H,17-18,20,34H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)/t27-,29-/m0/s1
InChIKeyDZKRAJBFWPPUQU-YTMVLYRLSA-N
MW553.66 g/mol
LogP4.81
Rot. Bonds12

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

(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 56660119) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID56660119
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]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)Cc1ccccc1
InChIInChI=1S/C33H35N3O5/c1-21(2)20-41-30-19-26(14-15-28(30)35-32(38)27(34)17-22-8-4-3-5-9-22)31(37)36-29(33(39)40)18-23-12-13-24-10-6-7-11-25(24)16-23/h3-16,19,21,27,29H,17-18,20,34H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)/t27-,29-/m0/s1
InChIKeyDZKRAJBFWPPUQU-YTMVLYRLSA-N
XLogP4.81
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.81
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-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 56660119) is (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]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)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is DZKRAJBFWPPUQU-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-21(2)20-41-30-19-26(14-15-28(30)35-32(38)27(34)17-22-8-4-3-5-9-22)31(37)36-29(33(39)40)18-23-12-13-24-10-6-7-11-25(24)16-23/h3-16,19,21,27,29H,17-18,20,34H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)/t27-,29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 553.66 g/mol, XLogP of 4.81, 12 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-3-phenylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 56660119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).