[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid

C18H36N4O6 — CID 87188960

IUPAC[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
SMILESC[C@@H](CCC(NC(=O)[C@@H](N)CO)N(C(=O)O)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O6/c1-11(20-15(25)28-18(5,6)7)8-9-13(21-14(24)12(19)10-23)22(16(26)27)17(2,3)4/h11-13,23H,8-10,19H2,1-7H3,(H,20,25)(H,21,24)(H,26,27)/t11-,12-,13?/m0/s1
InChIKeyVGFZPWPNRKOGAG-VYAYZGMFSA-N
MW404.51 g/mol
LogP1.22
Rot. Bonds8

About [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid

[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid (PubChem CID 87188960) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
PubChem CID87188960
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Name[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
SMILESC[C@@H](CCC(NC(=O)[C@@H](N)CO)N(C(=O)O)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H36N4O6/c1-11(20-15(25)28-18(5,6)7)8-9-13(21-14(24)12(19)10-23)22(16(26)27)17(2,3)4/h11-13,23H,8-10,19H2,1-7H3,(H,20,25)(H,21,24)(H,26,27)/t11-,12-,13?/m0/s1
InChIKeyVGFZPWPNRKOGAG-VYAYZGMFSA-N
XLogP1.22
TPSA154.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
CID 87188948
tert-butyl N-[(2-amino-3-hydroxypropanoyl)amino]carbamate
CID 130003468
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid
CID 107247028
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
methyl 2-[[2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-hydroxypropanoate
CID 100992827
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
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-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 10592678

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
The IUPAC name of [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid (CID 87188960) is [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
The canonical SMILES for [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid is C[C@@H](CCC(NC(=O)[C@@H](N)CO)N(C(=O)O)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
The InChIKey is VGFZPWPNRKOGAG-VYAYZGMFSA-N. The full InChI is InChI=1S/C18H36N4O6/c1-11(20-15(25)28-18(5,6)7)8-9-13(21-14(24)12(19)10-23)22(16(26)27)17(2,3)4/h11-13,23H,8-10,19H2,1-7H3,(H,20,25)(H,21,24)(H,26,27)/t11-,12-,13?/m0/s1.
What are the key properties of [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid has a molecular weight of 404.51 g/mol, XLogP of 1.22, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87188960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).