(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H20N4O2 — CID 68835809

IUPAC(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC[C@H](Cc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H20N4O2/c16-8-12(6-11-4-2-1-3-5-11)19-14(15(20)21)7-13-9-17-10-18-13/h1-5,9-10,12,14,19H,6-8,16H2,(H,17,18)(H,20,21)/t12-,14-/m0/s1
InChIKeyIYRZGGUIWNGYNV-JSGCOSHPSA-N
MW288.35 g/mol
LogP0.56
Rot. Bonds8

About (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 68835809) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID68835809
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC[C@H](Cc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H20N4O2/c16-8-12(6-11-4-2-1-3-5-11)19-14(15(20)21)7-13-9-17-10-18-13/h1-5,9-10,12,14,19H,6-8,16H2,(H,17,18)(H,20,21)/t12-,14-/m0/s1
InChIKeyIYRZGGUIWNGYNV-JSGCOSHPSA-N
XLogP0.56
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
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CID 14808238
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18486603
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
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2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22319441
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 68835809) is (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC[C@H](Cc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IYRZGGUIWNGYNV-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H20N4O2/c16-8-12(6-11-4-2-1-3-5-11)19-14(15(20)21)7-13-9-17-10-18-13/h1-5,9-10,12,14,19H,6-8,16H2,(H,17,18)(H,20,21)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 68835809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).