(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C22H25N3O6 — CID 145457163

IUPAC(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25N3O6/c23-16(11-14-7-3-1-4-8-14)20(28)24-17(13-19(26)27)21(29)25-18(22(30)31)12-15-9-5-2-6-10-15/h1-10,16-18H,11-13,23H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t16-,17-,18-/m0/s1
InChIKeyDJPXNKUDJKGQEE-BZSNNMDCSA-N
MW427.46 g/mol
LogP0.33
Rot. Bonds11

About (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 145457163) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID145457163
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25N3O6/c23-16(11-14-7-3-1-4-8-14)20(28)24-17(13-19(26)27)21(29)25-18(22(30)31)12-15-9-5-2-6-10-15/h1-10,16-18H,11-13,23H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t16-,17-,18-/m0/s1
InChIKeyDJPXNKUDJKGQEE-BZSNNMDCSA-N
XLogP0.33
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951480
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247576
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175735271
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252802
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 145457163) is (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is DJPXNKUDJKGQEE-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H25N3O6/c23-16(11-14-7-3-1-4-8-14)20(28)24-17(13-19(26)27)21(29)25-18(22(30)31)12-15-9-5-2-6-10-15/h1-10,16-18H,11-13,23H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t16-,17-,18-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 427.46 g/mol, XLogP of 0.33, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145457163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).