(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide

C16H22N4O4 — CID 101137790

IUPAC(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H22N4O4/c1-10(19-11(2)21)16(24)18-9-14(22)20-13(15(17)23)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H2,17,23)(H,18,24)(H,19,21)(H,20,22)/t10-,13-/m0/s1
InChIKeyMGOONYVOHRTNEG-GWCFXTLKSA-N
MW334.38 g/mol
LogP-1.16
Rot. Bonds8

About (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide

(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 101137790) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
PubChem CID101137790
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H22N4O4/c1-10(19-11(2)21)16(24)18-9-14(22)20-13(15(17)23)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H2,17,23)(H,18,24)(H,19,21)(H,20,22)/t10-,13-/m0/s1
InChIKeyMGOONYVOHRTNEG-GWCFXTLKSA-N
XLogP-1.16
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 11440760
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanamide
CID 171351305
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18254638
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide (CID 101137790) is (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide is CC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is MGOONYVOHRTNEG-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-10(19-11(2)21)16(24)18-9-14(22)20-13(15(17)23)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H2,17,23)(H,18,24)(H,19,21)(H,20,22)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide?
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 334.38 g/mol, XLogP of -1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 101137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).