(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide

C15H26N4O4 — CID 67470229

IUPAC(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)O.CN1C=CC=C(C(N)=O)C1
InChIInChI=1S/C8H16N2O3.C7H10N2O/c1-5(2)3-6(8(12)13)10-7(11)4-9;1-9-4-2-3-6(5-9)7(8)10/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13);2-4H,5H2,1H3,(H2,8,10)/t6-;/m0./s1
InChIKeyASYBUUZBKZHULL-RGMNGODLSA-N
MW326.40 g/mol
LogP-0.58
Rot. Bonds6

About (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide

(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide (PubChem CID 67470229) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide
PubChem CID67470229
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)O.CN1C=CC=C(C(N)=O)C1
InChIInChI=1S/C8H16N2O3.C7H10N2O/c1-5(2)3-6(8(12)13)10-7(11)4-9;1-9-4-2-3-6(5-9)7(8)10/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13);2-4H,5H2,1H3,(H2,8,10)/t6-;/m0./s1
InChIKeyASYBUUZBKZHULL-RGMNGODLSA-N
XLogP-0.58
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide (CID 67470229) is (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide is CC(C)C[C@H](NC(=O)CN)C(=O)O.CN1C=CC=C(C(N)=O)C1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide?
The InChIKey is ASYBUUZBKZHULL-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N2O3.C7H10N2O/c1-5(2)3-6(8(12)13)10-7(11)4-9;1-9-4-2-3-6(5-9)7(8)10/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13);2-4H,5H2,1H3,(H2,8,10)/t6-;/m0./s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide?
(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of -0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoic acid;1-methyl-2H-pyridine-3-carboxamide is sourced from PubChem (CID 67470229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).