2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid

C12H23N3O3 — CID 61173409

IUPAC2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
SMILESCCC(C)[C@H](N)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-9(2)11(13)12(18)15-6-4-14(5-7-15)8-10(16)17/h9,11H,3-8,13H2,1-2H3,(H,16,17)/t9?,11-/m0/s1
InChIKeyVKDPIJRAQHFKIR-UMJHXOGRSA-N
MW257.33 g/mol
LogP-0.41
Rot. Bonds5

About 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid (PubChem CID 61173409) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
PubChem CID61173409
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
SMILESCCC(C)[C@H](N)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-9(2)11(13)12(18)15-6-4-14(5-7-15)8-10(16)17/h9,11H,3-8,13H2,1-2H3,(H,16,17)/t9?,11-/m0/s1
InChIKeyVKDPIJRAQHFKIR-UMJHXOGRSA-N
XLogP-0.41
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119738906
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430696
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
CID 119399357
2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430985
2-amino-1-(4-cyclopropylpiperazin-1-yl)-3-methylpentan-1-one
CID 54874275
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid (CID 61173409) is 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid is CCC(C)[C@H](N)C(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid?
The InChIKey is VKDPIJRAQHFKIR-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-9(2)11(13)12(18)15-6-4-14(5-7-15)8-10(16)17/h9,11H,3-8,13H2,1-2H3,(H,16,17)/t9?,11-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid?
2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 61173409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).