2-Amino-4-(3-chloro-allyl)-pentanedioic acid

C8H12ClNO4 — CID 10775370

IUPAC(2S,4R)-2-amino-4-[(E)-3-chloroprop-2-enyl]pentanedioic acid
SMILESC(/C=C/Cl)[C@H](C[C@@H](C(=O)O)N)C(=O)O
InChIInChI=1S/C8H12ClNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h1,3,5-6H,2,4,10H2,(H,11,12)(H,13,14)/b3-1+/t5-,6+/m1/s1
InChIKeyTZGPLLGAODQFNE-NQNGVJOPSA-N
MW221.64 g/mol
LogP-2.10
Rot. Bonds6

About 2-Amino-4-(3-chloro-allyl)-pentanedioic acid

2-Amino-4-(3-chloro-allyl)-pentanedioic acid (PubChem CID 10775370) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-3-chloroprop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name2-Amino-4-(3-chloro-allyl)-pentanedioic acid
PubChem CID10775370
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name(2S,4R)-2-amino-4-[(E)-3-chloroprop-2-enyl]pentanedioic acid
SMILESC(/C=C/Cl)[C@H](C[C@@H](C(=O)O)N)C(=O)O
InChIInChI=1S/C8H12ClNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h1,3,5-6H,2,4,10H2,(H,11,12)(H,13,14)/b3-1+/t5-,6+/m1/s1
InChIKeyTZGPLLGAODQFNE-NQNGVJOPSA-N
XLogP-2.10
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity241

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-2-allyl-4-aminopentanedioic acid
CID 6323174
2-Amino-4-but-2-enyl-pentanedioic acid(LY339180)
CID 10774436
(2S,4R)-2-amino-4-[(Z)-pent-2-enyl]pentanedioic acid
CID 10536623
2-Amino-4-but-2-enyl-pentanedioic acid
CID 10559986
2-Amino-4-pent-2-enyl-pentanedioic acid
CID 10632449
2-Allyl-4-amino-pentanedioic acid
CID 5287396
2-Amino-4-(2-chloro-allyl)-pentanedioic acid
CID 44301844
(1R,6R)-6-[amino(carboxy)methyl]cyclohex-3-ene-1-carboxylic acid
CID 10397857
(1S,2R,3R)-2-[(S)-amino(carboxy)methyl]-3-ethenylcyclopropane-1-carboxylic acid
CID 10313423
(2S)-2-amino-4-dec-9-enylpentanedioic acid
CID 18396854
(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 18396856
2-Amino-4-prop-2-enylpentanedioic acid
CID 19367416

Frequently Asked Questions

What is the IUPAC name of 2-Amino-4-(3-chloro-allyl)-pentanedioic acid?
The IUPAC name of 2-Amino-4-(3-chloro-allyl)-pentanedioic acid (CID 10775370) is (2S,4R)-2-amino-4-[(E)-3-chloroprop-2-enyl]pentanedioic acid.
What is the SMILES notation for 2-Amino-4-(3-chloro-allyl)-pentanedioic acid?
The canonical SMILES for 2-Amino-4-(3-chloro-allyl)-pentanedioic acid is C(/C=C/Cl)[C@H](C[C@@H](C(=O)O)N)C(=O)O.
What is the InChIKey of 2-Amino-4-(3-chloro-allyl)-pentanedioic acid?
The InChIKey is TZGPLLGAODQFNE-NQNGVJOPSA-N. The full InChI is InChI=1S/C8H12ClNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h1,3,5-6H,2,4,10H2,(H,11,12)(H,13,14)/b3-1+/t5-,6+/m1/s1.
What are the key properties of 2-Amino-4-(3-chloro-allyl)-pentanedioic acid?
2-Amino-4-(3-chloro-allyl)-pentanedioic acid has a molecular weight of 221.64 g/mol, XLogP of -2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Amino-4-(3-chloro-allyl)-pentanedioic acid is sourced from PubChem (CID 10775370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).