(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid

C22H30N4O4 — CID 102363674

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C22H30N4O4/c1-14(2)10-16-4-6-17(7-5-16)15(3)21(28)24-9-8-20(27)26-19(22(29)30)11-18-12-23-13-25-18/h4-7,12-15,19H,8-11H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)/t15-,19+/m1/s1
InChIKeyNSRIVRHMKIVMQY-BEFAXECRSA-N
MW414.51 g/mol
LogP2.03
Rot. Bonds11

About (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid (PubChem CID 102363674) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
PubChem CID102363674
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C22H30N4O4/c1-14(2)10-16-4-6-17(7-5-16)15(3)21(28)24-9-8-20(27)26-19(22(29)30)11-18-12-23-13-25-18/h4-7,12-15,19H,8-11H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)/t15-,19+/m1/s1
InChIKeyNSRIVRHMKIVMQY-BEFAXECRSA-N
XLogP2.03
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10221026
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CID 163342512
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
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(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
CID 153324860
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propanoylamino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11661372
(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
CID 88923241
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid (CID 102363674) is (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid is CC(C)Cc1ccc([C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid?
The InChIKey is NSRIVRHMKIVMQY-BEFAXECRSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-14(2)10-16-4-6-17(7-5-16)15(3)21(28)24-9-8-20(27)26-19(22(29)30)11-18-12-23-13-25-18/h4-7,12-15,19H,8-11H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)(H,29,30)/t15-,19+/m1/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 414.51 g/mol, XLogP of 2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 102363674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).