(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid

C18H27IN2O4 — CID 68535655

IUPAC(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
SMILESNCC1(CC(=O)O)CCCCC1.N[C@@H](Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C9H10INO2.C9H17NO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-9(6-8(11)12)4-2-1-3-5-9/h1-4,8H,5,11H2,(H,12,13);1-7,10H2,(H,11,12)/t8-;/m0./s1
InChIKeyZYMRVNHCQBSQQM-QRPNPIFTSA-N
MW462.33 g/mol
LogP2.62
Rot. Bonds6

About (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid

(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid (PubChem CID 68535655) has the molecular formula C18H27IN2O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
PubChem CID68535655
Molecular FormulaC18H27IN2O4
Molecular Weight462.33 g/mol
Exact Mass462.10
IUPAC Name(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
SMILESNCC1(CC(=O)O)CCCCC1.N[C@@H](Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C9H10INO2.C9H17NO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-9(6-8(11)12)4-2-1-3-5-9/h1-4,8H,5,11H2,(H,12,13);1-7,10H2,(H,11,12)/t8-;/m0./s1
InChIKeyZYMRVNHCQBSQQM-QRPNPIFTSA-N
XLogP2.62
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-cyanophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid
CID 68539164
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
2-[1-[[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10292134
2-[1-[[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]methyl]cyclohexyl]acetic acid
CID 10155895
2-[1-[2-hydroxy-2-(4-iodophenyl)ethyl]cyclopentyl]acetic acid
CID 61069302
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-3-ylamino)propanoic acid
CID 68538338
2-[1-(aminomethyl)cyclohexyl]acetic acid;(2S)-2-(thiophen-2-ylamino)propanoic acid
CID 68536515
2-aminoacetic acid;bis(2-amino-3-phenylpropanoic acid)
CID 19809864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
The IUPAC name of (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid (CID 68535655) is (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
The canonical SMILES for (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid is NCC1(CC(=O)O)CCCCC1.N[C@@H](Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
The InChIKey is ZYMRVNHCQBSQQM-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10INO2.C9H17NO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;10-7-9(6-8(11)12)4-2-1-3-5-9/h1-4,8H,5,11H2,(H,12,13);1-7,10H2,(H,11,12)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid?
(2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid has a molecular weight of 462.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-iodophenyl)propanoic acid;2-[1-(aminomethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 68535655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).