(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid

C12H21N3O4 — CID 28509444

IUPAC(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(C=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-9(2)7-10(11(17)18)13-12(19)15-5-3-14(8-16)4-6-15/h8-10H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1
InChIKeyYCXKZDOPAJFRFZ-JTQLQIEISA-N
MW271.32 g/mol
LogP-0.03
Rot. Bonds5

About (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 28509444) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid
PubChem CID28509444
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(C=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-9(2)7-10(11(17)18)13-12(19)15-5-3-14(8-16)4-6-15/h8-10H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1
InChIKeyYCXKZDOPAJFRFZ-JTQLQIEISA-N
XLogP-0.03
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-4-formylpiperazine-1-carboxamide
CID 51386955
(2R)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-4-methylpentanoic acid
CID 78976051
2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61199167
2-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 62083485
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
(2R)-4-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 78946628
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
(2R)-4-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]pentanoic acid
CID 79165632
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 78956516
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
(2S)-2-[[(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 69164400
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
CID 79943683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid (CID 28509444) is (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1CCN(C=O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is YCXKZDOPAJFRFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O4/c1-9(2)7-10(11(17)18)13-12(19)15-5-3-14(8-16)4-6-15/h8-10H,3-7H2,1-2H3,(H,13,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-formylpiperazine-1-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 28509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).