2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C17H25N3O4 — CID 91976188

IUPAC2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H25N3O4/c1-3-11(2)15(17(24)19-10-14(21)22)20-16(23)13(18)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t11-,13-,15-/m0/s1
InChIKeyMJQFZGOIVBDIMZ-WHOFXGATSA-N
MW335.40 g/mol
LogP0.29
Rot. Bonds9

About 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 91976188) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID91976188
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C17H25N3O4/c1-3-11(2)15(17(24)19-10-14(21)22)20-16(23)13(18)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t11-,13-,15-/m0/s1
InChIKeyMJQFZGOIVBDIMZ-WHOFXGATSA-N
XLogP0.29
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19953849
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18296786
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18482142
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
2-[[(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 67308701
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 19953630
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide
CID 173062127
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11468754
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 91976188) is 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is MJQFZGOIVBDIMZ-WHOFXGATSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-11(2)15(17(24)19-10-14(21)22)20-16(23)13(18)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,18H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)/t11-,13-,15-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 91976188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).