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

C22H38N4O7 — CID 10817117

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)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)CCCC1CCNCC1
InChIInChI=1S/C22H38N4O7/c1-4-26(18(28)7-5-6-15-8-10-23-11-9-15)13-17(27)24-16(12-19(29)30)21(31)25-20(14(2)3)22(32)33/h14-16,20,23H,4-13H2,1-3H3,(H,24,27)(H,25,31)(H,29,30)(H,32,33)/t16-,20-/m0/s1
InChIKeyWGHKPKSITIVVNZ-JXFKEZNVSA-N
MW470.57 g/mol
LogP0.19
Rot. Bonds14

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

(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 10817117) has the molecular formula C22H38N4O7 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID10817117
Molecular FormulaC22H38N4O7
Molecular Weight470.57 g/mol
Exact Mass470.27
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)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)CCCC1CCNCC1
InChIInChI=1S/C22H38N4O7/c1-4-26(18(28)7-5-6-15-8-10-23-11-9-15)13-17(27)24-16(12-19(29)30)21(31)25-20(14(2)3)22(32)33/h14-16,20,23H,4-13H2,1-3H3,(H,24,27)(H,25,31)(H,29,30)(H,32,33)/t16-,20-/m0/s1
InChIKeyWGHKPKSITIVVNZ-JXFKEZNVSA-N
XLogP0.19
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 50.19
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(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 10817117) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)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)CCCC1CCNCC1.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is WGHKPKSITIVVNZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H38N4O7/c1-4-26(18(28)7-5-6-15-8-10-23-11-9-15)13-17(27)24-16(12-19(29)30)21(31)25-20(14(2)3)22(32)33/h14-16,20,23H,4-13H2,1-3H3,(H,24,27)(H,25,31)(H,29,30)(H,32,33)/t16-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 0.19, 14 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(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10817117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).