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

C9H17N3O3 — CID 138485934

IUPAC(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid
SMILESC/C=C(\NC(C)N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H17N3O3/c1-4-7(12-6(3)10)8(13)11-5(2)9(14)15/h4-6,12H,10H2,1-3H3,(H,11,13)(H,14,15)/b7-4-/t5-,6?/m0/s1
InChIKeyBFQRMELZXDPGAT-UFUMPGNHSA-N
MW215.25 g/mol
LogP-0.63
Rot. Bonds5

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

(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid (PubChem CID 138485934) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid
PubChem CID138485934
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid
SMILESC/C=C(\NC(C)N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H17N3O3/c1-4-7(12-6(3)10)8(13)11-5(2)9(14)15/h4-6,12H,10H2,1-3H3,(H,11,13)(H,14,15)/b7-4-/t5-,6?/m0/s1
InChIKeyBFQRMELZXDPGAT-UFUMPGNHSA-N
XLogP-0.63
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.63
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid (CID 138485934) is (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid is C/C=C(\NC(C)N)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid?
The InChIKey is BFQRMELZXDPGAT-UFUMPGNHSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-4-7(12-6(3)10)8(13)11-5(2)9(14)15/h4-6,12H,10H2,1-3H3,(H,11,13)(H,14,15)/b7-4-/t5-,6?/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid?
(2S)-2-[[(Z)-2-(1-aminoethylamino)but-2-enoyl]amino]propanoic acid has a molecular weight of 215.25 g/mol, XLogP of -0.63, 5 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]propanoic acid is sourced from PubChem (CID 138485934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).