(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid

C11H20N2O4 — CID 61137787

IUPAC(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
SMILESCC(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7(2)6-9(11(16)17)13-10(15)4-5-12-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyJWTNZKDKVUDKSM-VIFPVBQESA-N
MW244.29 g/mol
LogP0.13
Rot. Bonds7

About (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid

(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid (PubChem CID 61137787) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
PubChem CID61137787
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid
SMILESCC(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7(2)6-9(11(16)17)13-10(15)4-5-12-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyJWTNZKDKVUDKSM-VIFPVBQESA-N
XLogP0.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 92928341
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
2-[3-(cyclopentanecarbonylamino)propanoylamino]-4-methylpentanoic acid
CID 43170171
(2S)-4-methyl-2-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]pentanoic acid
CID 61154993
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
(2S)-4-methyl-2-[(4-methyl-3-oxopent-4-enyl)carbamoylamino]pentanoic acid
CID 139803184
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid (CID 61137787) is (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid is CC(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid?
The InChIKey is JWTNZKDKVUDKSM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7(2)6-9(11(16)17)13-10(15)4-5-12-8(3)14/h7,9H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid?
(2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetamidopropanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 61137787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).