(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid

C11H21N3O3 — CID 138485954

IUPAC(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid
SMILESC/C=C(\NC(C)N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21N3O3/c1-5-8(13-7(4)12)10(15)14-9(6(2)3)11(16)17/h5-7,9,13H,12H2,1-4H3,(H,14,15)(H,16,17)/b8-5-/t7?,9-/m0/s1
InChIKeyLZFINWWNSZHDLZ-KGNDRWFXSA-N
MW243.31 g/mol
LogP0.01
Rot. Bonds6

About (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 138485954) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID138485954
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid
SMILESC/C=C(\NC(C)N)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21N3O3/c1-5-8(13-7(4)12)10(15)14-9(6(2)3)11(16)17/h5-7,9,13H,12H2,1-4H3,(H,14,15)(H,16,17)/b8-5-/t7?,9-/m0/s1
InChIKeyLZFINWWNSZHDLZ-KGNDRWFXSA-N
XLogP0.01
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
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(2S)-3-methyl-2-[[(2S)-3-methyl-2-(prop-2-enoylamino)butanoyl]amino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid (CID 138485954) is (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid is C/C=C(\NC(C)N)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is LZFINWWNSZHDLZ-KGNDRWFXSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-5-8(13-7(4)12)10(15)14-9(6(2)3)11(16)17/h5-7,9,13H,12H2,1-4H3,(H,14,15)(H,16,17)/b8-5-/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 243.31 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 138485954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).