iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate

C16H23IN2O4 — CID 166849189

IUPACiodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OI
InChIInChI=1S/C16H23IN2O4/c1-10(2)8-13(16(22)23-17)19-15(21)14(20)12(18)9-11-6-4-3-5-7-11/h3-7,10,12-14,20H,8-9,18H2,1-2H3,(H,19,21)/t12-,13+,14+/m1/s1
InChIKeyRGNBKRMITCNOLC-RDBSUJKOSA-N
MW434.27 g/mol
LogP1.34
Rot. Bonds8

About iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate

iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate (PubChem CID 166849189) has the molecular formula C16H23IN2O4 and a molecular weight of 434.27 g/mol. Its IUPAC name is iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameiodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
PubChem CID166849189
Molecular FormulaC16H23IN2O4
Molecular Weight434.27 g/mol
Exact Mass434.07
IUPAC Nameiodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OI
InChIInChI=1S/C16H23IN2O4/c1-10(2)8-13(16(22)23-17)19-15(21)14(20)12(18)9-11-6-4-3-5-7-11/h3-7,10,12-14,20H,8-9,18H2,1-2H3,(H,19,21)/t12-,13+,14+/m1/s1
InChIKeyRGNBKRMITCNOLC-RDBSUJKOSA-N
XLogP1.34
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-methylpentanamide
CID 13055249
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]propanoate;hydrochloride
CID 20660285
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377

Frequently Asked Questions

What is the IUPAC name of iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate (CID 166849189) is iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OI.
What is the InChIKey of iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is RGNBKRMITCNOLC-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H23IN2O4/c1-10(2)8-13(16(22)23-17)19-15(21)14(20)12(18)9-11-6-4-3-5-7-11/h3-7,10,12-14,20H,8-9,18H2,1-2H3,(H,19,21)/t12-,13+,14+/m1/s1.
What are the key properties of iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate?
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 434.27 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 166849189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).