(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)

C10H15CeN3O6S+ — CID 172733428

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-].[Ce+3]
InChIInChI=1S/C10H17N3O6S.Ce/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;+3/p-2/t5-,6-;/m0./s1
InChIKeyICHSTMXOXNQYDG-GEMLJDPKSA-L
MW445.43 g/mol
LogP-4.88
Rot. Bonds9

About (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)

(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+) (PubChem CID 172733428) has the molecular formula C10H15CeN3O6S+ and a molecular weight of 445.43 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+).

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)
PubChem CID172733428
Molecular FormulaC10H15CeN3O6S+
Molecular Weight445.43 g/mol
Exact Mass444.97
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-].[Ce+3]
InChIInChI=1S/C10H17N3O6S.Ce/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;+3/p-2/t5-,6-;/m0./s1
InChIKeyICHSTMXOXNQYDG-GEMLJDPKSA-L
XLogP-4.88
TPSA164.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 5-4.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+) with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 59658501
2-amino-5-[[1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;iron(2+)
CID 88632278
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 86765350
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
CID 163495069
CID 157487593
CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+) (CID 172733428) is (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+).
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+) is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-].[Ce+3].
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)?
The InChIKey is ICHSTMXOXNQYDG-GEMLJDPKSA-L. The full InChI is InChI=1S/C10H17N3O6S.Ce/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;+3/p-2/t5-,6-;/m0./s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+)?
(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+) has a molecular weight of 445.43 g/mol, XLogP of -4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;cerium(3+) is sourced from PubChem (CID 172733428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).