tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate

C27H35ClN4O6S — CID 57011895

IUPACtert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN4O6S/c1-27(2,3)38-25(34)23(32-39(35,36)22-13-9-20(28)10-14-22)18-19-7-11-21(12-8-19)37-17-4-6-24(33)31-26-29-15-5-16-30-26/h7-14,23,32H,4-6,15-18H2,1-3H3,(H2,29,30,31,33)/t23-/m0/s1
InChIKeyFKJTVTNTJLSWRQ-QHCPKHFHSA-N
MW579.12 g/mol
LogP3.20
Rot. Bonds11

About tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate

tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate (PubChem CID 57011895) has the molecular formula C27H35ClN4O6S and a molecular weight of 579.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
PubChem CID57011895
Molecular FormulaC27H35ClN4O6S
Molecular Weight579.12 g/mol
Exact Mass578.20
IUPAC Nametert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN4O6S/c1-27(2,3)38-25(34)23(32-39(35,36)22-13-9-20(28)10-14-22)18-19-7-11-21(12-8-19)37-17-4-6-24(33)31-26-29-15-5-16-30-26/h7-14,23,32H,4-6,15-18H2,1-3H3,(H2,29,30,31,33)/t23-/m0/s1
InChIKeyFKJTVTNTJLSWRQ-QHCPKHFHSA-N
XLogP3.20
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.12
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-4-oxobutoxy]phenyl]propanoate
CID 67633290
tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate
CID 15550491
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 70044479
(3R)-3-[(4-chlorophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90891648
3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 23508051
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
CID 86594973
3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 15453302
(2R)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 2338691
ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
CID 86586121
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate (CID 57011895) is tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
The InChIKey is FKJTVTNTJLSWRQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35ClN4O6S/c1-27(2,3)38-25(34)23(32-39(35,36)22-13-9-20(28)10-14-22)18-19-7-11-21(12-8-19)37-17-4-6-24(33)31-26-29-15-5-16-30-26/h7-14,23,32H,4-6,15-18H2,1-3H3,(H2,29,30,31,33)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate?
tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate has a molecular weight of 579.12 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoate is sourced from PubChem (CID 57011895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).