[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

C17H25N3O4 — CID 154959057

IUPAC[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H](N)C(C)C)cc1
InChIInChI=1S/C17H25N3O4/c1-10(2)15(18)17(23)19-11(3)16(22)20-14-7-5-13(6-8-14)9-24-12(4)21/h5-8,10-11,15H,9,18H2,1-4H3,(H,19,23)(H,20,22)/t11-,15-/m1/s1
InChIKeyJMUDFLBZCWGHDK-IAQYHMDHSA-N
MW335.40 g/mol
LogP1.18
Rot. Bonds7

About [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (PubChem CID 154959057) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
PubChem CID154959057
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H](N)C(C)C)cc1
InChIInChI=1S/C17H25N3O4/c1-10(2)15(18)17(23)19-11(3)16(22)20-14-7-5-13(6-8-14)9-24-12(4)21/h5-8,10-11,15H,9,18H2,1-4H3,(H,19,23)(H,20,22)/t11-,15-/m1/s1
InChIKeyJMUDFLBZCWGHDK-IAQYHMDHSA-N
XLogP1.18
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 155375955
2-amino-3-methyl-N-[1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 177180405
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118017261
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (CID 154959057) is [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@H](N)C(C)C)cc1.
What is the InChIKey of [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
The InChIKey is JMUDFLBZCWGHDK-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-10(2)15(18)17(23)19-11(3)16(22)20-14-7-5-13(6-8-14)9-24-12(4)21/h5-8,10-11,15H,9,18H2,1-4H3,(H,19,23)(H,20,22)/t11-,15-/m1/s1.
What are the key properties of [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate has a molecular weight of 335.40 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 154959057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).