(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid

C11H20N2O3 — CID 104864756

IUPAC(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESC=CC(C)NC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C11H20N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h6-9H,2,5H2,1,3-4H3,(H,14,15)(H2,12,13,16)/t7?,8?,9-/m0/s1
InChIKeySQLCQBLYLQMQRX-HACHORDNSA-N
MW228.29 g/mol
LogP1.36
Rot. Bonds6

About (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 104864756) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
PubChem CID104864756
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESC=CC(C)NC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C11H20N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h6-9H,2,5H2,1,3-4H3,(H,14,15)(H2,12,13,16)/t7?,8?,9-/m0/s1
InChIKeySQLCQBLYLQMQRX-HACHORDNSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S,3S)-2-(3-deuterioprop-2-enoylamino)-3-methylpentanoic acid
CID 139812822
(2R)-2-(but-3-en-2-ylcarbamoylamino)pentanoic acid
CID 107567629
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid (CID 104864756) is (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid is C=CC(C)NC(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is SQLCQBLYLQMQRX-HACHORDNSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h6-9H,2,5H2,1,3-4H3,(H,14,15)(H2,12,13,16)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 104864756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).