(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid

C11H18N2O4 — CID 129120104

IUPAC(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
SMILESC=CC(=O)NCC(=O)N[C@@H](C)C(C)(C)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-5-8(14)12-6-9(15)13-7(2)11(3,4)10(16)17/h5,7H,1,6H2,2-4H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeySXTLBKHASPWYFA-ZETCQYMHSA-N
MW242.27 g/mol
LogP-0.10
Rot. Bonds6

About (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid

(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid (PubChem CID 129120104) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
PubChem CID129120104
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid
SMILESC=CC(=O)NCC(=O)N[C@@H](C)C(C)(C)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-5-8(14)12-6-9(15)13-7(2)11(3,4)10(16)17/h5,7H,1,6H2,2-4H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeySXTLBKHASPWYFA-ZETCQYMHSA-N
XLogP-0.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid (CID 129120104) is (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid is C=CC(=O)NCC(=O)N[C@@H](C)C(C)(C)C(=O)O.
What is the InChIKey of (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
The InChIKey is SXTLBKHASPWYFA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-8(14)12-6-9(15)13-7(2)11(3,4)10(16)17/h5,7H,1,6H2,2-4H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid?
(3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[[2-(prop-2-enoylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 129120104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).