(2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide

C20H25N3O3 — CID 45379600

IUPAC(2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2C)C(N)=O)cc1
InChIInChI=1S/C20H25N3O3/c1-13-5-3-4-6-15(13)12-18(19(22)24)23-20(25)17(21)11-14-7-9-16(26-2)10-8-14/h3-10,17-18H,11-12,21H2,1-2H3,(H2,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyDZDNCKHJPMLWQZ-ROUUACIJSA-N
MW355.44 g/mol
LogP1.09
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide

(2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 45379600) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID45379600
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2C)C(N)=O)cc1
InChIInChI=1S/C20H25N3O3/c1-13-5-3-4-6-15(13)12-18(19(22)24)23-20(25)17(21)11-14-7-9-16(26-2)10-8-14/h3-10,17-18H,11-12,21H2,1-2H3,(H2,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyDZDNCKHJPMLWQZ-ROUUACIJSA-N
XLogP1.09
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide (CID 45379600) is (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2C)C(N)=O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is DZDNCKHJPMLWQZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-5-3-4-6-15(13)12-18(19(22)24)23-20(25)17(21)11-14-7-9-16(26-2)10-8-14/h3-10,17-18H,11-12,21H2,1-2H3,(H2,22,24)(H,23,25)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 355.44 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 45379600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).