(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

C20H23N3O4 — CID 7020629

IUPAC(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C20H23N3O4/c1-13(24)22-18(12-14-5-3-2-4-6-14)20(27)23-17(19(21)26)11-15-7-9-16(25)10-8-15/h2-10,17-18,25H,11-12H2,1H3,(H2,21,26)(H,22,24)(H,23,27)/t17-,18-/m0/s1
InChIKeyNRNUHNDVXOFSJO-ROUUACIJSA-N
MW369.42 g/mol
LogP0.65
Rot. Bonds8

About (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 7020629) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID7020629
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C20H23N3O4/c1-13(24)22-18(12-14-5-3-2-4-6-14)20(27)23-17(19(21)26)11-15-7-9-16(25)10-8-15/h2-10,17-18,25H,11-12H2,1H3,(H2,21,26)(H,22,24)(H,23,27)/t17-,18-/m0/s1
InChIKeyNRNUHNDVXOFSJO-ROUUACIJSA-N
XLogP0.65
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide (CID 7020629) is (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is NRNUHNDVXOFSJO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(24)22-18(12-14-5-3-2-4-6-14)20(27)23-17(19(21)26)11-15-7-9-16(25)10-8-15/h2-10,17-18,25H,11-12H2,1H3,(H2,21,26)(H,22,24)(H,23,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 369.42 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 7020629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).