(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid

C21H37N3O8 — CID 134388434

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H37N3O8/c1-2-3-4-5-6-7-11-17(25)22-14-9-8-10-15(19(28)29)23-21(32)24-16(20(30)31)12-13-18(26)27/h15-16H,2-14H2,1H3,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,23,24,32)/t15-,16-/m0/s1
InChIKeyZKXFIYDLGXNZON-HOTGVXAUSA-N
MW459.54 g/mol
LogP2.09
Rot. Bonds19

About (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 134388434) has the molecular formula C21H37N3O8 and a molecular weight of 459.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID134388434
Molecular FormulaC21H37N3O8
Molecular Weight459.54 g/mol
Exact Mass459.26
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H37N3O8/c1-2-3-4-5-6-7-11-17(25)22-14-9-8-10-15(19(28)29)23-21(32)24-16(20(30)31)12-13-18(26)27/h15-16H,2-14H2,1H3,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,23,24,32)/t15-,16-/m0/s1
InChIKeyZKXFIYDLGXNZON-HOTGVXAUSA-N
XLogP2.09
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid (CID 134388434) is (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid is CCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZKXFIYDLGXNZON-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H37N3O8/c1-2-3-4-5-6-7-11-17(25)22-14-9-8-10-15(19(28)29)23-21(32)24-16(20(30)31)12-13-18(26)27/h15-16H,2-14H2,1H3,(H,22,25)(H,26,27)(H,28,29)(H,30,31)(H2,23,24,32)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 459.54 g/mol, XLogP of 2.09, 19 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 134388434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).