(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid

C19H34N2O7 — CID 118070435

IUPAC(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid
SMILESCCCCOC(=O)[C@H](CCC)NC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCC
InChIInChI=1S/C19H34N2O7/c1-4-7-12-27-17(24)14(9-6-3)20-19(26)21-15(10-11-16(22)23)18(25)28-13-8-5-2/h14-15H,4-13H2,1-3H3,(H,22,23)(H2,20,21,26)/t14-,15-/m0/s1
InChIKeyVIXBJTIKTWOBEU-GJZGRUSLSA-N
MW402.49 g/mol
LogP2.37
Rot. Bonds15

About (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid

(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 118070435) has the molecular formula C19H34N2O7 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid
PubChem CID118070435
Molecular FormulaC19H34N2O7
Molecular Weight402.49 g/mol
Exact Mass402.24
IUPAC Name(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid
SMILESCCCCOC(=O)[C@H](CCC)NC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCC
InChIInChI=1S/C19H34N2O7/c1-4-7-12-27-17(24)14(9-6-3)20-19(26)21-15(10-11-16(22)23)18(25)28-13-8-5-2/h14-15H,4-13H2,1-3H3,(H,22,23)(H2,20,21,26)/t14-,15-/m0/s1
InChIKeyVIXBJTIKTWOBEU-GJZGRUSLSA-N
XLogP2.37
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
CID 126702215
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
CID 71408409
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808

Frequently Asked Questions

What is the IUPAC name of (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid (CID 118070435) is (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid is CCCCOC(=O)[C@H](CCC)NC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCC.
What is the InChIKey of (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The InChIKey is VIXBJTIKTWOBEU-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H34N2O7/c1-4-7-12-27-17(24)14(9-6-3)20-19(26)21-15(10-11-16(22)23)18(25)28-13-8-5-2/h14-15H,4-13H2,1-3H3,(H,22,23)(H2,20,21,26)/t14-,15-/m0/s1.
What are the key properties of (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid?
(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 402.49 g/mol, XLogP of 2.37, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118070435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).