(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid

C28H34N4O5S — CID 146572168

IUPAC(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)O.N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H21NO2S.C6H13N3O3/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;7-4(5(10)11)2-1-3-9-6(8)12/h1-15,20H,16,23H2,(H,24,25);4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t20-;4-/m00/s1
InChIKeyMVARWSONLKIWRC-HKWFEGLRSA-N
MW538.67 g/mol
LogP2.97
Rot. Bonds12

About (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid (PubChem CID 146572168) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
PubChem CID146572168
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)O.N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H21NO2S.C6H13N3O3/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;7-4(5(10)11)2-1-3-9-6(8)12/h1-15,20H,16,23H2,(H,24,25);4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t20-;4-/m00/s1
InChIKeyMVARWSONLKIWRC-HKWFEGLRSA-N
XLogP2.97
TPSA181.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
(2R)-2-amino-3-[(4-hydroxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 24860496
2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 71664710
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
(2R)-2-amino-3-[(3-chlorophenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 57326474
(2R)-2-amino-3-[naphthalen-1-yl(diphenyl)methyl]sulfanylpropanoic acid
CID 24860488
(2R)-2-amino-3-[(2-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 67126813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid (CID 146572168) is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid is NC(=O)NCCC[C@H](N)C(=O)O.N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid?
The InChIKey is MVARWSONLKIWRC-HKWFEGLRSA-N. The full InChI is InChI=1S/C22H21NO2S.C6H13N3O3/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;7-4(5(10)11)2-1-3-9-6(8)12/h1-15,20H,16,23H2,(H,24,25);4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t20-;4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid?
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid has a molecular weight of 538.67 g/mol, XLogP of 2.97, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 146572168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).