(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid

C19H24N4O6 — CID 91423043

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N([C@@H](C)C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C19H24N4O6/c1-11(20)17(26)21-14(10-13-6-4-3-5-7-13)18(27)22(12(2)19(28)29)23-15(24)8-9-16(23)25/h3-9,11-12,14,24-25H,10,20H2,1-2H3,(H,21,26)(H,28,29)/t11-,12-,14-/m0/s1
InChIKeyOVEATNPSQAAZAY-OBJOEFQTSA-N
MW404.42 g/mol
LogP-0.09
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid (PubChem CID 91423043) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid
PubChem CID91423043
Molecular FormulaC19H24N4O6
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N([C@@H](C)C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C19H24N4O6/c1-11(20)17(26)21-14(10-13-6-4-3-5-7-13)18(27)22(12(2)19(28)29)23-15(24)8-9-16(23)25/h3-9,11-12,14,24-25H,10,20H2,1-2H3,(H,21,26)(H,28,29)/t11-,12-,14-/m0/s1
InChIKeyOVEATNPSQAAZAY-OBJOEFQTSA-N
XLogP-0.09
TPSA158.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 53746190
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CID 53756901
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CID 53858150
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CID 53932937
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CID 53962812
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CID 53977768
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid (CID 91423043) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N([C@@H](C)C(=O)O)n1c(O)ccc1O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid?
The InChIKey is OVEATNPSQAAZAY-OBJOEFQTSA-N. The full InChI is InChI=1S/C19H24N4O6/c1-11(20)17(26)21-14(10-13-6-4-3-5-7-13)18(27)22(12(2)19(28)29)23-15(24)8-9-16(23)25/h3-9,11-12,14,24-25H,10,20H2,1-2H3,(H,21,26)(H,28,29)/t11-,12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid has a molecular weight of 404.42 g/mol, XLogP of -0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]-(2,5-dihydroxypyrrol-1-yl)amino]propanoic acid is sourced from PubChem (CID 91423043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).