(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid

C9H13NO4 — CID 70003963

IUPAC(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid
SMILESC=CC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIInChI=1S/C9H13NO4/c1-2-3-4-5(6(4)8(11)12)7(10)9(13)14/h2,4-7H,1,3,10H2,(H,11,12)(H,13,14)/t4-,5-,6-,7-/m0/s1
InChIKeySDJNFQDFKHLFTH-AXMZGBSTSA-N
MW199.21 g/mol
LogP-0.08
Rot. Bonds5

About (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid

(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid (PubChem CID 70003963) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid
PubChem CID70003963
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid
SMILESC=CC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIInChI=1S/C9H13NO4/c1-2-3-4-5(6(4)8(11)12)7(10)9(13)14/h2,4-7H,1,3,10H2,(H,11,12)(H,13,14)/t4-,5-,6-,7-/m0/s1
InChIKeySDJNFQDFKHLFTH-AXMZGBSTSA-N
XLogP-0.08
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(2-fluoroethyl)cyclopropane-1-carboxylic acid
CID 59925065
(1R,2R,3R)-2-[(S)-amino(carboxy)methyl]-3-propylcyclopropane-1-carboxylic acid
CID 15382774
2-[amino(carboxy)methyl]-3-(2-carboxyethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70169674
trans-(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
CID 5310979
2-[amino(carboxy)methyl]-3-[2-(2H-tetrazol-5-yl)ethyl]cyclopropane-1-carboxylic acid
CID 70168229
(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-(trifluoromethyl)cyclopropane-1-carboxylic acid;(1R,2R,3R)-2-[(S)-amino(carboxy)methyl]-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 160770564
(1R,2R,3R)-2-[(R)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
CID 10681240
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 58719615
2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid
CID 70013860
(1S,2S,3S)-2-ethenyl-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70003005
2-amino-2-prop-2-enylselanylacetic acid
CID 58402496
(1S,2R,3R,4R)-6-acetyl-3-prop-2-enylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 102392903

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid (CID 70003963) is (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid is C=CC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O.
What is the InChIKey of (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid?
The InChIKey is SDJNFQDFKHLFTH-AXMZGBSTSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-3-4-5(6(4)8(11)12)7(10)9(13)14/h2,4-7H,1,3,10H2,(H,11,12)(H,13,14)/t4-,5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid?
(1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-[(S)-amino(carboxy)methyl]-3-prop-2-enylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70003963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).