(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide

C17H25N3O3 — CID 33275005

IUPAC(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide
SMILESCCNC(=O)[C@@H](C)NC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C17H25N3O3/c1-5-18-17(23)12(3)19-16(22)10-15(20-13(4)21)14-8-6-11(2)7-9-14/h6-9,12,15H,5,10H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)/t12-,15+/m1/s1
InChIKeyASUMUAGDLMQEAI-DOMZBBRYSA-N
MW319.41 g/mol
LogP1.20
Rot. Bonds7

About (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide

(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide (PubChem CID 33275005) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide
PubChem CID33275005
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide
SMILESCCNC(=O)[C@@H](C)NC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C17H25N3O3/c1-5-18-17(23)12(3)19-16(22)10-15(20-13(4)21)14-8-6-11(2)7-9-14/h6-9,12,15H,5,10H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)/t12-,15+/m1/s1
InChIKeyASUMUAGDLMQEAI-DOMZBBRYSA-N
XLogP1.20
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 8750784
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
3-acetamido-N-[2-(ethylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 119508593
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-N-ethylpropanamide
CID 106151190
3-acetamido-N-(1-amino-1-oxopropan-2-yl)-3-(4-chlorophenyl)propanamide
CID 134045689
3-acetamido-N-[3-(methylamino)propyl]-3-(4-methylphenyl)propanamide
CID 119433343
3-acetamido-N-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 46448379

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide?
The IUPAC name of (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide (CID 33275005) is (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide is CCNC(=O)[C@@H](C)NC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide?
The InChIKey is ASUMUAGDLMQEAI-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-5-18-17(23)12(3)19-16(22)10-15(20-13(4)21)14-8-6-11(2)7-9-14/h6-9,12,15H,5,10H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide?
(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide has a molecular weight of 319.41 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 33275005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).