(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid

C15H27N3O4 — CID 166744926

IUPAC(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
SMILESCC(C)(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)O
InChIInChI=1S/C15H27N3O4/c1-15(2,3)8-10(16)13(20)18-11(14(21)22)7-9-5-4-6-17-12(9)19/h9-11H,4-8,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyZPEDDASYYJPKKH-DCAQKATOSA-N
MW313.40 g/mol
LogP0.24
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid

(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid (PubChem CID 166744926) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
PubChem CID166744926
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Name(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
SMILESCC(C)(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)O
InChIInChI=1S/C15H27N3O4/c1-15(2,3)8-10(16)13(20)18-11(14(21)22)7-9-5-4-6-17-12(9)19/h9-11H,4-8,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-/m0/s1
InChIKeyZPEDDASYYJPKKH-DCAQKATOSA-N
XLogP0.24
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid (CID 166744926) is (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid is CC(C)(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
The InChIKey is ZPEDDASYYJPKKH-DCAQKATOSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-15(2,3)8-10(16)13(20)18-11(14(21)22)7-9-5-4-6-17-12(9)19/h9-11H,4-8,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid?
(2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid is sourced from PubChem (CID 166744926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).