(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid

C11H13NO6 — CID 57114411

IUPAC(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
SMILESC=CC(=O)N(C(=O)C=C)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO6/c1-3-8(13)12(9(14)4-2)7(11(17)18)5-6-10(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeySQMQGGMGOACHAR-ZETCQYMHSA-N
MW255.23 g/mol
LogP0.03
Rot. Bonds7

About (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid

(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid (PubChem CID 57114411) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
PubChem CID57114411
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid
SMILESC=CC(=O)N(C(=O)C=C)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO6/c1-3-8(13)12(9(14)4-2)7(11(17)18)5-6-10(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)(H,17,18)/t7-/m0/s1
InChIKeySQMQGGMGOACHAR-ZETCQYMHSA-N
XLogP0.03
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[(2R)-2-carboxy-2-[di(prop-2-enoyl)amino]ethyl]disulfanyl]propanoic acid
CID 88925480
(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
CID 87475629
copper 2-[bis(carboxymethyl)amino]pentanedioic acid
CID 91664372
(2R)-2-[carbamoyl(formyl)amino]pentanedioic acid
CID 155208828
2-[bis(1-carboxyethyl)amino]pentanedioic acid
CID 22280241
(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
CID 176549351
2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
CID 11989787
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
[[(1S)-1,3-dicarboxypropyl]-ethylamino]-hydroxy-oxophosphanium
CID 87518903
2-[[(1S)-5-amino-1-carboxypentyl]-prop-2-enoylamino]propanedioic acid
CID 141447333
4-[methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid (CID 57114411) is (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid is C=CC(=O)N(C(=O)C=C)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid?
The InChIKey is SQMQGGMGOACHAR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO6/c1-3-8(13)12(9(14)4-2)7(11(17)18)5-6-10(15)16/h3-4,7H,1-2,5-6H2,(H,15,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid?
(2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid has a molecular weight of 255.23 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[di(prop-2-enoyl)amino]pentanedioic acid is sourced from PubChem (CID 57114411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).