[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium

C23H32N3O3S+ — CID 3012116

IUPAC[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H]([NH3+])CS)cc1-c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/p+1/t17-,21+/m1/s1
InChIKeyIENQPUVVSDIXCT-UTKZUKDTSA-O
MW430.59 g/mol
LogP2.62
Rot. Bonds10

About [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium

[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium (PubChem CID 3012116) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
PubChem CID3012116
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H]([NH3+])CS)cc1-c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/p+1/t17-,21+/m1/s1
InChIKeyIENQPUVVSDIXCT-UTKZUKDTSA-O
XLogP2.62
TPSA95.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoic acid
CID 87356089
methyl (2S)-2-[[4-[[(2R)-2-anilino-3-sulfanylpropyl]amino]-2-naphthalen-2-ylbenzoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 87867351
methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate
CID 67601544
methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate
CID 86586790
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
(2S)-2-[[4-[[(2R)-2-iodo-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoic acid
CID 163894721
methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
CID 10600813
(2,2,2-trifluoroacetyl) (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 87776672
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
CID 102042028
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium?
The IUPAC name of [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium (CID 3012116) is [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium?
The canonical SMILES for [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H]([NH3+])CS)cc1-c1ccccc1.
What is the InChIKey of [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium?
The InChIKey is IENQPUVVSDIXCT-UTKZUKDTSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/p+1/t17-,21+/m1/s1.
What are the key properties of [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium?
[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium has a molecular weight of 430.59 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium is sourced from PubChem (CID 3012116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).