(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C10H17N3O6S — CID 162104309

IUPAC(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@H](CCC(=O)N[C@H](CS)C(=O)NCOC=O)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-6(10(17)18)1-2-8(15)13-7(3-20)9(16)12-4-19-5-14/h5-7,20H,1-4,11H2,(H,12,16)(H,13,15)(H,17,18)/t6-,7-/m1/s1
InChIKeyULMYAZWSQXNXRF-RNFRBKRXSA-N
MW307.33 g/mol
LogP-2.16
Rot. Bonds10

About (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 162104309) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID162104309
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@H](CCC(=O)N[C@H](CS)C(=O)NCOC=O)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-6(10(17)18)1-2-8(15)13-7(3-20)9(16)12-4-19-5-14/h5-7,20H,1-4,11H2,(H,12,16)(H,13,15)(H,17,18)/t6-,7-/m1/s1
InChIKeyULMYAZWSQXNXRF-RNFRBKRXSA-N
XLogP-2.16
TPSA147.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
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;ethane
CID 145181639
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101482416
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 162104309) is (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N[C@H](CCC(=O)N[C@H](CS)C(=O)NCOC=O)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ULMYAZWSQXNXRF-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H17N3O6S/c11-6(10(17)18)1-2-8(15)13-7(3-20)9(16)12-4-19-5-14/h5-7,20H,1-4,11H2,(H,12,16)(H,13,15)(H,17,18)/t6-,7-/m1/s1.
What are the key properties of (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 307.33 g/mol, XLogP of -2.16, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[[(2S)-1-(formyloxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162104309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).