[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate

C17H28N4O5S — CID 174454412

IUPAC[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
SMILESCC(C)c1cc(NC(=O)[C@@H](N)CCC(N)=O)cc(C(C)C)c1OS(N)(=O)=O
InChIInChI=1S/C17H28N4O5S/c1-9(2)12-7-11(21-17(23)14(18)5-6-15(19)22)8-13(10(3)4)16(12)26-27(20,24)25/h7-10,14H,5-6,18H2,1-4H3,(H2,19,22)(H,21,23)(H2,20,24,25)/t14-/m0/s1
InChIKeyFFDBRZXZDRQSGU-AWEZNQCLSA-N
MW400.50 g/mol
LogP1.05
Rot. Bonds9

About [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate

[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate (PubChem CID 174454412) has the molecular formula C17H28N4O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
PubChem CID174454412
Molecular FormulaC17H28N4O5S
Molecular Weight400.50 g/mol
Exact Mass400.18
IUPAC Name[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
SMILESCC(C)c1cc(NC(=O)[C@@H](N)CCC(N)=O)cc(C(C)C)c1OS(N)(=O)=O
InChIInChI=1S/C17H28N4O5S/c1-9(2)12-7-11(21-17(23)14(18)5-6-15(19)22)8-13(10(3)4)16(12)26-27(20,24)25/h7-10,14H,5-6,18H2,1-4H3,(H2,19,22)(H,21,23)(H2,20,24,25)/t14-/m0/s1
InChIKeyFFDBRZXZDRQSGU-AWEZNQCLSA-N
XLogP1.05
TPSA167.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
CID 174439734
[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride
CID 70132142
(2S)-2-amino-N-naphthalen-2-ylpentanediamide
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2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
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[4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 70131154
(2S)-2-amino-N-(4-benzylphenyl)pentanediamide
CID 134586537
2-amino-N-isoquinolin-6-ylpentanediamide
CID 135200054
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
2-amino-N-(3,5-difluoro-4-methoxyphenyl)pentanamide
CID 119290626
2-amino-N-(4-bromo-3,5-dimethylphenyl)-4-methoxybutanamide
CID 107574238
4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
CID 64888717
2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)pentanamide
CID 119344118

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
The IUPAC name of [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate (CID 174454412) is [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate.
What is the SMILES notation for [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
The canonical SMILES for [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate is CC(C)c1cc(NC(=O)[C@@H](N)CCC(N)=O)cc(C(C)C)c1OS(N)(=O)=O.
What is the InChIKey of [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
The InChIKey is FFDBRZXZDRQSGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O5S/c1-9(2)12-7-11(21-17(23)14(18)5-6-15(19)22)8-13(10(3)4)16(12)26-27(20,24)25/h7-10,14H,5-6,18H2,1-4H3,(H2,19,22)(H,21,23)(H2,20,24,25)/t14-/m0/s1.
What are the key properties of [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate?
[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate has a molecular weight of 400.50 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate is sourced from PubChem (CID 174454412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).