2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid

C26H50N2O5 — CID 175560019

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)27-21-22(24(30)31)28-25(32)33-26(2,3)4/h22H,5-21H2,1-4H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyRCLREAUACXTECG-UHFFFAOYSA-N
MW470.70 g/mol
LogP6.34
Rot. Bonds20

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid (PubChem CID 175560019) has the molecular formula C26H50N2O5 and a molecular weight of 470.70 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
PubChem CID175560019
Molecular FormulaC26H50N2O5
Molecular Weight470.70 g/mol
Exact Mass470.37
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)27-21-22(24(30)31)28-25(32)33-26(2,3)4/h22H,5-21H2,1-4H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyRCLREAUACXTECG-UHFFFAOYSA-N
XLogP6.34
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pentylcarbamoylamino)propanoic acid
CID 59855908
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
[6-[[(2R)-2-carboxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyl]amino]-6-oxohexyl]-trimethylazanium
CID 178091240
2-[[3-[2-(hexadecanoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 90284934
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
CID 11338535
ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid
CID 177324987
(2S)-3-[(2-methylpropan-2-yl)oxyamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139885589
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid (CID 175560019) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid?
The InChIKey is RCLREAUACXTECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)27-21-22(24(30)31)28-25(32)33-26(2,3)4/h22H,5-21H2,1-4H3,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid has a molecular weight of 470.70 g/mol, XLogP of 6.34, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid is sourced from PubChem (CID 175560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).