(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid

C23H26N2O9 — CID 154619061

IUPAC(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid
SMILESO=COC(CCCCNC(=O)c1ccc2ccccc2c1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H26N2O9/c26-14-33-20(34-23(32)25-18(22(30)31)10-11-19(27)28)7-3-4-12-24-21(29)17-9-8-15-5-1-2-6-16(15)13-17/h1-2,5-6,8-9,13-14,18,20H,3-4,7,10-12H2,(H,24,29)(H,25,32)(H,27,28)(H,30,31)/t18-,20?/m0/s1
InChIKeyOATITGJSTMFVFE-LROBGIAVSA-N
MW474.47 g/mol
LogP2.28
Rot. Bonds14

About (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid (PubChem CID 154619061) has the molecular formula C23H26N2O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid
PubChem CID154619061
Molecular FormulaC23H26N2O9
Molecular Weight474.47 g/mol
Exact Mass474.16
IUPAC Name(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid
SMILESO=COC(CCCCNC(=O)c1ccc2ccccc2c1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H26N2O9/c26-14-33-20(34-23(32)25-18(22(30)31)10-11-19(27)28)7-3-4-12-24-21(29)17-9-8-15-5-1-2-6-16(15)13-17/h1-2,5-6,8-9,13-14,18,20H,3-4,7,10-12H2,(H,24,29)(H,25,32)(H,27,28)(H,30,31)/t18-,20?/m0/s1
InChIKeyOATITGJSTMFVFE-LROBGIAVSA-N
XLogP2.28
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.28
H-Bond Donors ≤ 54
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-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
CID 149314116
(2S)-2-[[(1S)-3-[(4-fluorobenzoyl)amino]-1-formyloxypropoxy]carbonylamino]pentanedioic acid
CID 154619041
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
2-methyl-4-(naphthalene-2-carbonylamino)butanoic acid
CID 80538465
methyl 5-(naphthalene-2-carbonylamino)pentanoate
CID 42598707
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
N-pentylnaphthalene-2-carboxamide
CID 91722098
(2S)-2-[[2-[5-benzamidopentanoyl(hydroxy)amino]acetyl]amino]pentanedioic acid
CID 89418097
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
N-heptylnaphthalene-2-carboxamide
CID 91722099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid (CID 154619061) is (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid is O=COC(CCCCNC(=O)c1ccc2ccccc2c1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid?
The InChIKey is OATITGJSTMFVFE-LROBGIAVSA-N. The full InChI is InChI=1S/C23H26N2O9/c26-14-33-20(34-23(32)25-18(22(30)31)10-11-19(27)28)7-3-4-12-24-21(29)17-9-8-15-5-1-2-6-16(15)13-17/h1-2,5-6,8-9,13-14,18,20H,3-4,7,10-12H2,(H,24,29)(H,25,32)(H,27,28)(H,30,31)/t18-,20?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid has a molecular weight of 474.47 g/mol, XLogP of 2.28, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-formyloxy-5-(naphthalene-2-carbonylamino)pentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).