4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid

C12H24N2O3 — CID 62049630

IUPAC4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)7-9(13)11(17)14-12(3,4)6-5-10(15)16/h8-9H,5-7,13H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyWCMYRPFFEDZJCD-VIFPVBQESA-N
MW244.33 g/mol
LogP1.12
Rot. Bonds7

About 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid

4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 62049630) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID62049630
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)7-9(13)11(17)14-12(3,4)6-5-10(15)16/h8-9H,5-7,13H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyWCMYRPFFEDZJCD-VIFPVBQESA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(4-hydroxy-2-methylbutan-2-yl)-4-methylpentanamide
CID 104873418
(2S)-2-amino-4-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 103832792
4-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 104984300
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 112700739
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylpentanamide
CID 107852753
(2R)-2-amino-N-(3-ethylpentan-3-yl)-4-methylpentanamide
CID 104903603
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-ethylbutanoic acid
CID 79803549
4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
CID 62041552
5-[[(2R)-2-amino-4-methylpentanoyl]amino]hexanoic acid
CID 104903890
4-[bis(2-methylpropyl)carbamoylamino]-4-methylpentanoic acid
CID 62049660
2-amino-N-(2,4-dimethylpentan-2-yl)pentanamide
CID 135224025
(2S)-2-amino-N-(5,5-dimethylhexan-2-yl)-4-methylpentanamide
CID 119796588

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 62049630) is 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WCMYRPFFEDZJCD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)7-9(13)11(17)14-12(3,4)6-5-10(15)16/h8-9H,5-7,13H2,1-4H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid?
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62049630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).