(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid

C10H16N4O5 — CID 163016980

IUPAC(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O
InChIInChI=1S/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6+/m1/s1
InChIKeyXMSWOFBDXIPAAF-QQTLEDFYSA-N
MW272.26 g/mol
LogP-2.94
Rot. Bonds7

About (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 163016980) has the molecular formula C10H16N4O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
PubChem CID163016980
Molecular FormulaC10H16N4O5
Molecular Weight272.26 g/mol
Exact Mass272.11
IUPAC Name(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O
InChIInChI=1S/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6+/m1/s1
InChIKeyXMSWOFBDXIPAAF-QQTLEDFYSA-N
XLogP-2.94
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-2.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

Antibiotic A 19009
CID 6439822
(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylbutanoate
CID 86583459
dapdiamide A
CID 45380223
dapdiamide C
CID 45379389
3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine
CID 6439892
Dapdiamide D
CID 45379390
2-[[2-amino-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoyl]amino]-3-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid
CID 6479305
(2S,3S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 45379388
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 13875559
Glycyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine
CID 13875564
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 13875624
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid
CID 14878419

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid (CID 163016980) is (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(N)=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is XMSWOFBDXIPAAF-QQTLEDFYSA-N. The full InChI is InChI=1S/C10H16N4O5/c1-5(10(18)19)14-9(17)6(11)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/b3-2+/t5-,6+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 272.26 g/mol, XLogP of -2.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 163016980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).