(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide

C18H22IN3O3 — CID 56658410

IUPAC(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIInChI=1S/C18H22IN3O3/c19-13-5-3-12(4-6-13)17(24)16(21)10-22-18(25)15(20)9-11-1-7-14(23)8-2-11/h1-8,15-17,23-24H,9-10,20-21H2,(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyVJEUKVABBDUJCR-ULQDDVLXSA-N
MW455.30 g/mol
LogP1.04
Rot. Bonds7

About (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 56658410) has the molecular formula C18H22IN3O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID56658410
Molecular FormulaC18H22IN3O3
Molecular Weight455.30 g/mol
Exact Mass455.07
IUPAC Name(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1
InChIInChI=1S/C18H22IN3O3/c19-13-5-3-12(4-6-13)17(24)16(21)10-22-18(25)15(20)9-11-1-7-14(23)8-2-11/h1-8,15-17,23-24H,9-10,20-21H2,(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyVJEUKVABBDUJCR-ULQDDVLXSA-N
XLogP1.04
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
CID 56682178
(2R)-2-amino-N-(2,3-dihydroxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104905303
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
2-amino-N-(2-hydroxypentyl)-3-(4-hydroxyphenyl)propanamide
CID 114350775
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
CID 104861427
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
(2S)-2-amino-N-formyl-3-(4-hydroxyphenyl)propanamide
CID 88879957
3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
CID 106108909
2-amino-N-(2-ethyl-4-hydroxybutyl)-3-(4-hydroxyphenyl)propanamide
CID 114350596
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide (CID 56658410) is (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc(I)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VJEUKVABBDUJCR-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H22IN3O3/c19-13-5-3-12(4-6-13)17(24)16(21)10-22-18(25)15(20)9-11-1-7-14(23)8-2-11/h1-8,15-17,23-24H,9-10,20-21H2,(H,22,25)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 455.30 g/mol, XLogP of 1.04, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-iodophenyl)propyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 56658410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).