2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid

C14H19IN2O3 — CID 155319756

IUPAC2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
SMILESNC(Cc1ccc(NC(=O)CCCCI)cc1)C(=O)O
InChIInChI=1S/C14H19IN2O3/c15-8-2-1-3-13(18)17-11-6-4-10(5-7-11)9-12(16)14(19)20/h4-7,12H,1-3,8-9,16H2,(H,17,18)(H,19,20)
InChIKeyQRBGJGMKMXBTQU-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.18
Rot. Bonds8

About 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid

2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid (PubChem CID 155319756) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
PubChem CID155319756
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC Name2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
SMILESNC(Cc1ccc(NC(=O)CCCCI)cc1)C(=O)O
InChIInChI=1S/C14H19IN2O3/c15-8-2-1-3-13(18)17-11-6-4-10(5-7-11)9-12(16)14(19)20/h4-7,12H,1-3,8-9,16H2,(H,17,18)(H,19,20)
InChIKeyQRBGJGMKMXBTQU-UHFFFAOYSA-N
XLogP2.18
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid
CID 155319696
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(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
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(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
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(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
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2-[2-[3-[4-[(2S)-2-amino-2-carboxyethyl]anilino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
CID 168911388
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
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(2S)-2-amino-3-[3-(6-chlorohexanoylamino)phenyl]propanoic acid
CID 155319755
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
2-amino-3-[4-[(2-arsanyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid (CID 155319756) is 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid is NC(Cc1ccc(NC(=O)CCCCI)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid?
The InChIKey is QRBGJGMKMXBTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c15-8-2-1-3-13(18)17-11-6-4-10(5-7-11)9-12(16)14(19)20/h4-7,12H,1-3,8-9,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid?
2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid has a molecular weight of 390.22 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 155319756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).