(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid

C17H30N4O9 — CID 177124684

IUPAC(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
SMILESCCOCCNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O
InChIInChI=1S/C17H30N4O9/c1-2-29-10-9-19-16(27)18-8-4-3-5-12(15(25)26)20-17(28)21-13(30-11-22)6-7-14(23)24/h11-13H,2-10H2,1H3,(H,23,24)(H,25,26)(H2,18,19,27)(H2,20,21,28)/t12-,13+/m0/s1
InChIKeyRVGBPXSHDVQVEB-QWHCGFSZSA-N
MW434.45 g/mol
LogP-0.39
Rot. Bonds17

About (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid

(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid (PubChem CID 177124684) has the molecular formula C17H30N4O9 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
PubChem CID177124684
Molecular FormulaC17H30N4O9
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Name(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
SMILESCCOCCNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O
InChIInChI=1S/C17H30N4O9/c1-2-29-10-9-19-16(27)18-8-4-3-5-12(15(25)26)20-17(28)21-13(30-11-22)6-7-14(23)24/h11-13H,2-10H2,1H3,(H,23,24)(H,25,26)(H2,18,19,27)(H2,20,21,28)/t12-,13+/m0/s1
InChIKeyRVGBPXSHDVQVEB-QWHCGFSZSA-N
XLogP-0.39
TPSA192.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
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'}

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Related Compounds

(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171470743
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
CID 171057519
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
2-[(5-amino-1-formyloxypentyl)carbamoylamino]pentanoic acid
CID 135242549
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
CID 114469263
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid (CID 177124684) is (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid is CCOCCNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid?
The InChIKey is RVGBPXSHDVQVEB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H30N4O9/c1-2-29-10-9-19-16(27)18-8-4-3-5-12(15(25)26)20-17(28)21-13(30-11-22)6-7-14(23)24/h11-13H,2-10H2,1H3,(H,23,24)(H,25,26)(H2,18,19,27)(H2,20,21,28)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid?
(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid has a molecular weight of 434.45 g/mol, XLogP of -0.39, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 177124684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).