(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid

C8H13NO4 — CID 89274220

IUPAC(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
SMILESC=C(C)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(2)9-6(8(12)13)3-4-7(10)11/h6,9H,1,3-4H2,2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyJICDADHZTZPDMW-LURJTMIESA-N
MW187.19 g/mol
LogP0.43
Rot. Bonds6

About (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid

(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid (PubChem CID 89274220) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
PubChem CID89274220
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
SMILESC=C(C)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(2)9-6(8(12)13)3-4-7(10)11/h6,9H,1,3-4H2,2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyJICDADHZTZPDMW-LURJTMIESA-N
XLogP0.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734
(2R)-2-acetamidopentanedioic acid
CID 161394708
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
CID 114469263
(2S)-2-(2-methylbut-2-enoylamino)pentanedioic acid
CID 90258281
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
3-amino-2-(prop-1-en-2-ylamino)propanoic acid
CID 135150363
(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid (CID 89274220) is (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid is C=C(C)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid?
The InChIKey is JICDADHZTZPDMW-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)9-6(8(12)13)3-4-7(10)11/h6,9H,1,3-4H2,2H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid?
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid has a molecular weight of 187.19 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-1-en-2-ylamino)pentanedioic acid is sourced from PubChem (CID 89274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).