(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C13H24N4O4 — CID 126614118

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C13H24N4O4/c1-7(2)10(14)11(18)15-8(3)12(19)17-6-4-5-9(16-17)13(20)21/h7-10,16H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)/t8-,9-,10-/m0/s1
InChIKeyNOPPHGKRMIYOKI-GUBZILKMSA-N
MW300.36 g/mol
LogP-0.95
Rot. Bonds5

About (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 126614118) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID126614118
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
InChIInChI=1S/C13H24N4O4/c1-7(2)10(14)11(18)15-8(3)12(19)17-6-4-5-9(16-17)13(20)21/h7-10,16H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)/t8-,9-,10-/m0/s1
InChIKeyNOPPHGKRMIYOKI-GUBZILKMSA-N
XLogP-0.95
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 126614118) is (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is NOPPHGKRMIYOKI-GUBZILKMSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-7(2)10(14)11(18)15-8(3)12(19)17-6-4-5-9(16-17)13(20)21/h7-10,16H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)/t8-,9-,10-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 126614118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).