(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid

C14H25N3O6S — CID 134198190

IUPAC(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
SMILESC[C@H](CCCCNC(=O)CS)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H25N3O6S/c1-9(4-2-3-7-15-11(18)8-24)16-14(23)17-10(13(21)22)5-6-12(19)20/h9-10,24H,2-8H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H2,16,17,23)/t9-,10+/m1/s1
InChIKeyJFKMGRHITVMTHK-ZJUUUORDSA-N
MW363.44 g/mol
LogP0.21
Rot. Bonds12

About (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 134198190) has the molecular formula C14H25N3O6S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID134198190
Molecular FormulaC14H25N3O6S
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Name(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
SMILESC[C@H](CCCCNC(=O)CS)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H25N3O6S/c1-9(4-2-3-7-15-11(18)8-24)16-14(23)17-10(13(21)22)5-6-12(19)20/h9-10,24H,2-8H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H2,16,17,23)/t9-,10+/m1/s1
InChIKeyJFKMGRHITVMTHK-ZJUUUORDSA-N
XLogP0.21
TPSA144.83 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2S)-2-[[(2R)-6-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 129083125
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 134198190) is (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid is C[C@H](CCCCNC(=O)CS)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is JFKMGRHITVMTHK-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H25N3O6S/c1-9(4-2-3-7-15-11(18)8-24)16-14(23)17-10(13(21)22)5-6-12(19)20/h9-10,24H,2-8H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H2,16,17,23)/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 363.44 g/mol, XLogP of 0.21, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 134198190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).