tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate

C23H37N5O4 — CID 70238670

IUPACtert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
SMILESCC(C)C[C@@H](C(=O)NNC(=O)NN(C)N)[C@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N5O4/c1-16(2)15-19(20(29)25-26-22(31)27-28(6)24)18(21(30)32-23(3,4)5)14-10-13-17-11-8-7-9-12-17/h7-13,16,18-19H,14-15,24H2,1-6H3,(H,25,29)(H2,26,27,31)/t18-,19+/m0/s1
InChIKeyWZZQOGHCUYGNSE-RBUKOAKNSA-N
MW447.58 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate

tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate (PubChem CID 70238670) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
PubChem CID70238670
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Nametert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
SMILESCC(C)C[C@@H](C(=O)NNC(=O)NN(C)N)[C@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N5O4/c1-16(2)15-19(20(29)25-26-22(31)27-28(6)24)18(21(30)32-23(3,4)5)14-10-13-17-11-8-7-9-12-17/h7-13,16,18-19H,14-15,24H2,1-6H3,(H,25,29)(H2,26,27,31)/t18-,19+/m0/s1
InChIKeyWZZQOGHCUYGNSE-RBUKOAKNSA-N
XLogP2.76
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728
tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756751
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
CID 100974902
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate (CID 70238670) is tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate is CC(C)C[C@@H](C(=O)NNC(=O)NN(C)N)[C@H](CC=Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate?
The InChIKey is WZZQOGHCUYGNSE-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-16(2)15-19(20(29)25-26-22(31)27-28(6)24)18(21(30)32-23(3,4)5)14-10-13-17-11-8-7-9-12-17/h7-13,16,18-19H,14-15,24H2,1-6H3,(H,25,29)(H2,26,27,31)/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate?
tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate has a molecular weight of 447.58 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate is sourced from PubChem (CID 70238670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).