benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen

C22H41N3O4 — CID 145477001

IUPACbenzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen
SMILESCCCCCCCCCNC(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H35N3O4.3H2/c1-3-4-5-6-7-8-12-15-23-22(28)24-16-20(26)25-18(2)21(27)29-17-19-13-10-9-11-14-19;;;/h9-11,13-14,18H,3-8,12,15-17H2,1-2H3,(H,25,26)(H2,23,24,28);3*1H/t18-;;;/m0.../s1
InChIKeyGXQSFUIAUYRNKA-LPECGTQYSA-N
MW411.59 g/mol
LogP4.02
Rot. Bonds14

About benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen

benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen (PubChem CID 145477001) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen
PubChem CID145477001
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Namebenzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen
SMILESCCCCCCCCCNC(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H35N3O4.3H2/c1-3-4-5-6-7-8-12-15-23-22(28)24-16-20(26)25-18(2)21(27)29-17-19-13-10-9-11-14-19;;;/h9-11,13-14,18H,3-8,12,15-17H2,1-2H3,(H,25,26)(H2,23,24,28);3*1H/t18-;;;/m0.../s1
InChIKeyGXQSFUIAUYRNKA-LPECGTQYSA-N
XLogP4.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.02
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

benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoate
CID 61381164
benzyl 3-[2-(hexadecylcarbamoylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175041987
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen?
The IUPAC name of benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen (CID 145477001) is benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen.
What is the SMILES notation for benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen?
The canonical SMILES for benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen is CCCCCCCCCNC(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccccc1.[H][H].[H][H].[H][H].
What is the InChIKey of benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen?
The InChIKey is GXQSFUIAUYRNKA-LPECGTQYSA-N. The full InChI is InChI=1S/C22H35N3O4.3H2/c1-3-4-5-6-7-8-12-15-23-22(28)24-16-20(26)25-18(2)21(27)29-17-19-13-10-9-11-14-19;;;/h9-11,13-14,18H,3-8,12,15-17H2,1-2H3,(H,25,26)(H2,23,24,28);3*1H/t18-;;;/m0.../s1.
What are the key properties of benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen?
benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen has a molecular weight of 411.59 g/mol, XLogP of 4.02, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen is sourced from PubChem (CID 145477001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).