(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid

C14H17I2N3O4 — CID 71395370

IUPAC(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid
SMILESCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1cc(I)c(N)c(I)c1)C(=O)O
InChIInChI=1S/C14H17I2N3O4/c1-6(18-7(2)20)13(21)19-11(14(22)23)5-8-3-9(15)12(17)10(16)4-8/h3-4,6,11H,5,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t6-,11+/m1/s1
InChIKeyUKJCVFSLWQWTBG-KBUNVGBDSA-N
MW545.12 g/mol
LogP1.11
Rot. Bonds6

About (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid

(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid (PubChem CID 71395370) has the molecular formula C14H17I2N3O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid
PubChem CID71395370
Molecular FormulaC14H17I2N3O4
Molecular Weight545.12 g/mol
Exact Mass544.93
IUPAC Name(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid
SMILESCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1cc(I)c(N)c(I)c1)C(=O)O
InChIInChI=1S/C14H17I2N3O4/c1-6(18-7(2)20)13(21)19-11(14(22)23)5-8-3-9(15)12(17)10(16)4-8/h3-4,6,11H,5,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t6-,11+/m1/s1
InChIKeyUKJCVFSLWQWTBG-KBUNVGBDSA-N
XLogP1.11
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.12
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid
CID 10652269
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]but-3-ynoyl]amino]-3-phenylpropanoic acid
CID 102089104
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 134824756
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid (CID 71395370) is (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid is CC(=O)N[C@H](C)C(=O)N[C@@H](Cc1cc(I)c(N)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid?
The InChIKey is UKJCVFSLWQWTBG-KBUNVGBDSA-N. The full InChI is InChI=1S/C14H17I2N3O4/c1-6(18-7(2)20)13(21)19-11(14(22)23)5-8-3-9(15)12(17)10(16)4-8/h3-4,6,11H,5,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t6-,11+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid?
(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid has a molecular weight of 545.12 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-amino-3,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 71395370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).