tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid

C17H29N3O3 — CID 175381735

IUPACtert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid
SMILESCC(C)C[C@@H](C(=O)CCNc1cc[nH]c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)10-14(20(16(22)23)17(3,4)5)15(21)7-9-19-13-6-8-18-11-13/h6,8,11-12,14,18-19H,7,9-10H2,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyJEPDQVOGAWXAJR-AWEZNQCLSA-N
MW323.44 g/mol
LogP3.58
Rot. Bonds8

About tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid

tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid (PubChem CID 175381735) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid
PubChem CID175381735
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid
SMILESCC(C)C[C@@H](C(=O)CCNc1cc[nH]c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)10-14(20(16(22)23)17(3,4)5)15(21)7-9-19-13-6-8-18-11-13/h6,8,11-12,14,18-19H,7,9-10H2,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyJEPDQVOGAWXAJR-AWEZNQCLSA-N
XLogP3.58
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid (CID 175381735) is tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid is CC(C)C[C@@H](C(=O)CCNc1cc[nH]c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid?
The InChIKey is JEPDQVOGAWXAJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12(2)10-14(20(16(22)23)17(3,4)5)15(21)7-9-19-13-6-8-18-11-13/h6,8,11-12,14,18-19H,7,9-10H2,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid?
tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid has a molecular weight of 323.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S)-6-methyl-3-oxo-1-(1H-pyrrol-3-ylamino)heptan-4-yl]carbamic acid is sourced from PubChem (CID 175381735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).