(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium

C24H30FmN2O6S — CID 59168824

IUPAC(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium
SMILESCOC(CCN(Cc1ccccc1)C(=S)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1)OC.[Fm]
InChIInChI=1S/C24H30N2O6S.Fm/c1-30-22(31-2)13-14-26(16-18-9-5-3-6-10-18)24(33)25-20(15-21(27)28)23(29)32-17-19-11-7-4-8-12-19;/h3-12,20,22H,13-17H2,1-2H3,(H,25,33)(H,27,28);/t20-;/m0./s1
InChIKeyXFYLNKWQANHGAO-BDQAORGHSA-N
MW731.58 g/mol
LogP2.96
Rot. Bonds13

About (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium

(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium (PubChem CID 59168824) has the molecular formula C24H30FmN2O6S and a molecular weight of 731.58 g/mol. Its IUPAC name is (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium.

Molecular Properties

Compound Name(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium
PubChem CID59168824
Molecular FormulaC24H30FmN2O6S
Molecular Weight731.58 g/mol
Exact Mass731.28
IUPAC Name(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium
SMILESCOC(CCN(Cc1ccccc1)C(=S)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1)OC.[Fm]
InChIInChI=1S/C24H30N2O6S.Fm/c1-30-22(31-2)13-14-26(16-18-9-5-3-6-10-18)24(33)25-20(15-21(27)28)23(29)32-17-19-11-7-4-8-12-19;/h3-12,20,22H,13-17H2,1-2H3,(H,25,33)(H,27,28);/t20-;/m0./s1
InChIKeyXFYLNKWQANHGAO-BDQAORGHSA-N
XLogP2.96
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-4-(benzylamino)-2-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxobutanoate
CID 59168834
benzyl(3,3-dimethoxypropyl)carbamic acid
CID 162786149
(3S)-3-[[hydroxy(methyl)boranyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 59366659
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
CID 175958288
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium?
The IUPAC name of (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium (CID 59168824) is (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium.
What is the SMILES notation for (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium?
The canonical SMILES for (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium is COC(CCN(Cc1ccccc1)C(=S)N[C@@H](CC(=O)O)C(=O)OCc1ccccc1)OC.[Fm].
What is the InChIKey of (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium?
The InChIKey is XFYLNKWQANHGAO-BDQAORGHSA-N. The full InChI is InChI=1S/C24H30N2O6S.Fm/c1-30-22(31-2)13-14-26(16-18-9-5-3-6-10-18)24(33)25-20(15-21(27)28)23(29)32-17-19-11-7-4-8-12-19;/h3-12,20,22H,13-17H2,1-2H3,(H,25,33)(H,27,28);/t20-;/m0./s1.
What are the key properties of (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium?
(3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium has a molecular weight of 731.58 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[benzyl(3,3-dimethoxypropyl)carbamothioyl]amino]-4-oxo-4-phenylmethoxybutanoic acid;fermium is sourced from PubChem (CID 59168824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).