azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate

C23H32N4O4S — CID 167709796

IUPACazane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate
SMILESC[C@H](NC(N)=O)C(=O)O.N.N.O.SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16S.C4H8N2O3.2H3N.H2O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3(7)8)6-4(5)9;;;/h1-15,20H;2H,1H3,(H,7,8)(H3,5,6,9);2*1H3;1H2/t;2-;;;/m.0.../s1
InChIKeySCOBFQAJIDEABT-OWEGHGDDSA-N
MW460.60 g/mol
LogP3.54
Rot. Bonds5

About azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate

azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate (PubChem CID 167709796) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate.

Molecular Properties

Compound Nameazane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate
PubChem CID167709796
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameazane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate
SMILESC[C@H](NC(N)=O)C(=O)O.N.N.O.SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16S.C4H8N2O3.2H3N.H2O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3(7)8)6-4(5)9;;;/h1-15,20H;2H,1H3,(H,7,8)(H3,5,6,9);2*1H3;1H2/t;2-;;;/m.0.../s1
InChIKeySCOBFQAJIDEABT-OWEGHGDDSA-N
XLogP3.54
TPSA193.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-amino-2-phenylpropanoyl)amino]propanoic acid
CID 78991003
(2S)-2-[(2-methoxy-2-phenylpropanoyl)amino]propanoic acid
CID 119238650
2-(2-phenylpropan-2-ylcarbamoylamino)propanoic acid
CID 110490509
2-amino-N-(1-amino-1-oxopropan-2-yl)-2-phenylpropanamide
CID 62488756
2-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-phenylpropanamide
CID 120587567
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849
2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119225762
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
CID 139928126
(1-hydroxy-3-methyl-3-phenylbutan-2-yl)carbamic acid
CID 154356432
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate?
The IUPAC name of azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate (CID 167709796) is azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate.
What is the SMILES notation for azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate?
The canonical SMILES for azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate is C[C@H](NC(N)=O)C(=O)O.N.N.O.SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate?
The InChIKey is SCOBFQAJIDEABT-OWEGHGDDSA-N. The full InChI is InChI=1S/C19H16S.C4H8N2O3.2H3N.H2O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2(3(7)8)6-4(5)9;;;/h1-15,20H;2H,1H3,(H,7,8)(H3,5,6,9);2*1H3;1H2/t;2-;;;/m.0.../s1.
What are the key properties of azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate?
azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate has a molecular weight of 460.60 g/mol, XLogP of 3.54, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2-(carbamoylamino)propanoic acid;triphenylmethanethiol;hydrate is sourced from PubChem (CID 167709796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).