2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid

C19H29ClN2O5 — CID 3047194

IUPAC2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESCC(C(=O)O)c1ccc(OCC2CC2)c(Cl)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C13H15ClO3.C6H14N2O2/c1-8(13(15)16)10-4-5-12(11(14)6-10)17-7-9-2-3-9;7-4-2-1-3-5(8)6(9)10/h4-6,8-9H,2-3,7H2,1H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyDDKPVGWXHMHCFO-ZSCHJXSPSA-N
MW400.90 g/mol
LogP2.84
Rot. Bonds10

About 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid

2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 3047194) has the molecular formula C19H29ClN2O5 and a molecular weight of 400.90 g/mol. Its IUPAC name is 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID3047194
Molecular FormulaC19H29ClN2O5
Molecular Weight400.90 g/mol
Exact Mass400.18
IUPAC Name2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid
SMILESCC(C(=O)O)c1ccc(OCC2CC2)c(Cl)c1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C13H15ClO3.C6H14N2O2/c1-8(13(15)16)10-4-5-12(11(14)6-10)17-7-9-2-3-9;7-4-2-1-3-5(8)6(9)10/h4-6,8-9H,2-3,7H2,1H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyDDKPVGWXHMHCFO-ZSCHJXSPSA-N
XLogP2.84
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
2-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]propanoic acid
CID 117458340
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929435
1-[3-chloro-4-(cyclopropylmethoxy)phenyl]-N-ethylethanamine
CID 62911548
2,6-diaminohexanoic acid;2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 67364326
2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664
N-[1-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]propan-1-amine
CID 62911549
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
2-amino-3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propanoic acid
CID 117417115

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid (CID 3047194) is 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid is CC(C(=O)O)c1ccc(OCC2CC2)c(Cl)c1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is DDKPVGWXHMHCFO-ZSCHJXSPSA-N. The full InChI is InChI=1S/C13H15ClO3.C6H14N2O2/c1-8(13(15)16)10-4-5-12(11(14)6-10)17-7-9-2-3-9;7-4-2-1-3-5(8)6(9)10/h4-6,8-9H,2-3,7H2,1H3,(H,15,16);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid?
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 400.90 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 3047194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).