(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid

C14H18INO4 — CID 54102371

IUPAC(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
SMILESCCCCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C14H18INO4/c1-2-3-8-20-14(19)16-12(13(17)18)9-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyNBKJZTNYEWCEHS-LBPRGKRZSA-N
MW391.21 g/mol
LogP2.81
Rot. Bonds7

About (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid

(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid (PubChem CID 54102371) has the molecular formula C14H18INO4 and a molecular weight of 391.21 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
PubChem CID54102371
Molecular FormulaC14H18INO4
Molecular Weight391.21 g/mol
Exact Mass391.03
IUPAC Name(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid
SMILESCCCCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C14H18INO4/c1-2-3-8-20-14(19)16-12(13(17)18)9-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyNBKJZTNYEWCEHS-LBPRGKRZSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494
(2S)-2-(butoxycarbonylamino)-3-(3-methylphenyl)propanoic acid
CID 54537208
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
2-(butoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
CID 67418282
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propaneperoxoate
CID 141436930
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid (CID 54102371) is (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid is CCCCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid?
The InChIKey is NBKJZTNYEWCEHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18INO4/c1-2-3-8-20-14(19)16-12(13(17)18)9-10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid?
(2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid has a molecular weight of 391.21 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 54102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).