(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid

C12H24N2O3 — CID 81087218

IUPAC(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
SMILESCCC(CN)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-9(7-13)6-11(15)14-10(12(16)17)5-8(2)3/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyVXFJHDGWEAYLEX-AXDSSHIGSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds8

About (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid

(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid (PubChem CID 81087218) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
PubChem CID81087218
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
SMILESCCC(CN)CC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-9(7-13)6-11(15)14-10(12(16)17)5-8(2)3/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyVXFJHDGWEAYLEX-AXDSSHIGSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 104909167
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
(2R)-2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82012413
2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
CID 65227373
2-[(5-amino-4-methylpentanoyl)amino]-4-methylpentanoic acid
CID 82010708
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)pentanamide
CID 104828170
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid (CID 81087218) is (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid is CCC(CN)CC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid?
The InChIKey is VXFJHDGWEAYLEX-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-9(7-13)6-11(15)14-10(12(16)17)5-8(2)3/h8-10H,4-7,13H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 81087218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).