(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate

C8H13NO6 — CID 171060630

IUPAC(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
SMILESC=CC(=O)N[C@@H](CCC(=O)O)C(=O)O.O
InChIInChI=1S/C8H11NO5.H2O/c1-2-6(10)9-5(8(13)14)3-4-7(11)12;/h2,5H,1,3-4H2,(H,9,10)(H,11,12)(H,13,14);1H2/t5-;/m0./s1
InChIKeyWNWIJQJMOKMNHP-JEDNCBNOSA-N
MW219.19 g/mol
LogP-1.22
Rot. Bonds6

About (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate

(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate (PubChem CID 171060630) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
PubChem CID171060630
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
SMILESC=CC(=O)N[C@@H](CCC(=O)O)C(=O)O.O
InChIInChI=1S/C8H11NO5.H2O/c1-2-6(10)9-5(8(13)14)3-4-7(11)12;/h2,5H,1,3-4H2,(H,9,10)(H,11,12)(H,13,14);1H2/t5-;/m0./s1
InChIKeyWNWIJQJMOKMNHP-JEDNCBNOSA-N
XLogP-1.22
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-1.22
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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Related Compounds

2-(prop-2-enoylamino)pentanoic acid
CID 18798141
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 102404280
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
(2S)-5-(dimethylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 54422723
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate?
The IUPAC name of (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate (CID 171060630) is (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate.
What is the SMILES notation for (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate?
The canonical SMILES for (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate is C=CC(=O)N[C@@H](CCC(=O)O)C(=O)O.O.
What is the InChIKey of (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate?
The InChIKey is WNWIJQJMOKMNHP-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H11NO5.H2O/c1-2-6(10)9-5(8(13)14)3-4-7(11)12;/h2,5H,1,3-4H2,(H,9,10)(H,11,12)(H,13,14);1H2/t5-;/m0./s1.
What are the key properties of (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate?
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate has a molecular weight of 219.19 g/mol, XLogP of -1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate is sourced from PubChem (CID 171060630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).