[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid

C13H26N4O5 — CID 87743332

IUPAC[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)O)CNC(=O)CN
InChIInChI=1S/C13H26N4O5/c1-13(2,3)22-12(21)17-9(8-16-10(18)7-14)5-4-6-15-11(19)20/h9,15H,4-8,14H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyJFTVDTBBHLNRGG-VIFPVBQESA-N
MW318.37 g/mol
LogP0.00
Rot. Bonds8

About [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid

[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid (PubChem CID 87743332) has the molecular formula C13H26N4O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
PubChem CID87743332
Molecular FormulaC13H26N4O5
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC Name[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)O)CNC(=O)CN
InChIInChI=1S/C13H26N4O5/c1-13(2,3)22-12(21)17-9(8-16-10(18)7-14)5-4-6-15-11(19)20/h9,15H,4-8,14H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/t9-/m0/s1
InChIKeyJFTVDTBBHLNRGG-VIFPVBQESA-N
XLogP0.00
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 141144922
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
tert-butyl N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butyl]amino]pentan-2-yl]carbamate
CID 130376681
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
The IUPAC name of [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid (CID 87743332) is [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid.
What is the SMILES notation for [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
The canonical SMILES for [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)O)CNC(=O)CN.
What is the InChIKey of [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
The InChIKey is JFTVDTBBHLNRGG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H26N4O5/c1-13(2,3)22-12(21)17-9(8-16-10(18)7-14)5-4-6-15-11(19)20/h9,15H,4-8,14H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/t9-/m0/s1.
What are the key properties of [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid has a molecular weight of 318.37 g/mol, XLogP of 0.00, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid is sourced from PubChem (CID 87743332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).