(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C21H36N4O7 — CID 10745638

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCC1CCNCC1
InChIInChI=1S/C21H36N4O7/c1-4-25(17(27)6-5-14-7-9-22-10-8-14)12-16(26)23-15(11-18(28)29)20(30)24-19(13(2)3)21(31)32/h13-15,19,22H,4-12H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)(H,31,32)/t15-,19-/m0/s1
InChIKeyMJFHIPWYLPQUTQ-KXBFYZLASA-N
MW456.54 g/mol
LogP-0.20
Rot. Bonds13

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 10745638) has the molecular formula C21H36N4O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID10745638
Molecular FormulaC21H36N4O7
Molecular Weight456.54 g/mol
Exact Mass456.26
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCC1CCNCC1
InChIInChI=1S/C21H36N4O7/c1-4-25(17(27)6-5-14-7-9-22-10-8-14)12-16(26)23-15(11-18(28)29)20(30)24-19(13(2)3)21(31)32/h13-15,19,22H,4-12H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)(H,31,32)/t15-,19-/m0/s1
InChIKeyMJFHIPWYLPQUTQ-KXBFYZLASA-N
XLogP-0.20
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 10745638) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCC1CCNCC1.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is MJFHIPWYLPQUTQ-KXBFYZLASA-N. The full InChI is InChI=1S/C21H36N4O7/c1-4-25(17(27)6-5-14-7-9-22-10-8-14)12-16(26)23-15(11-18(28)29)20(30)24-19(13(2)3)21(31)32/h13-15,19,22H,4-12H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)(H,31,32)/t15-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 456.54 g/mol, XLogP of -0.20, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(3-piperidin-4-ylpropanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10745638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).