(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid

C20H27N5O5 — CID 14808238

IUPAC(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C20H27N5O5/c1-12(24-16(19(27)28)9-14-10-22-11-23-14)17(20(29)30)25-18(26)15(21-2)8-13-6-4-3-5-7-13/h3-7,10-12,15-17,21,24H,8-9H2,1-2H3,(H,22,23)(H,25,26)(H,27,28)(H,29,30)/t12-,15+,16+,17+/m1/s1
InChIKeySXXPGQYGMUXRQK-ZCPGHIKRSA-N
MW417.47 g/mol
LogP-0.22
Rot. Bonds12

About (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid

(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 14808238) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid
PubChem CID14808238
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C20H27N5O5/c1-12(24-16(19(27)28)9-14-10-22-11-23-14)17(20(29)30)25-18(26)15(21-2)8-13-6-4-3-5-7-13/h3-7,10-12,15-17,21,24H,8-9H2,1-2H3,(H,22,23)(H,25,26)(H,27,28)(H,29,30)/t12-,15+,16+,17+/m1/s1
InChIKeySXXPGQYGMUXRQK-ZCPGHIKRSA-N
XLogP-0.22
TPSA156.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid
CID 14808242
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18748571
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18496217
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18748625
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 145455941
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18500478
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 68835809
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18748561

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid (CID 14808238) is (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid is CN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is SXXPGQYGMUXRQK-ZCPGHIKRSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-12(24-16(19(27)28)9-14-10-22-11-23-14)17(20(29)30)25-18(26)15(21-2)8-13-6-4-3-5-7-13/h3-7,10-12,15-17,21,24H,8-9H2,1-2H3,(H,22,23)(H,25,26)(H,27,28)(H,29,30)/t12-,15+,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid?
(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 417.47 g/mol, XLogP of -0.22, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 14808238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).