tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate

C23H35N3O5 — CID 69414883

IUPACtert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate
SMILESCOc1ccc(CN(N)C(=O)[C@H](CNC(=O)C2CCCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H35N3O5/c1-23(2,3)31-22(29)19(14-25-20(27)17-8-6-5-7-9-17)21(28)26(24)15-16-10-12-18(30-4)13-11-16/h10-13,17,19H,5-9,14-15,24H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyVVDPBMUMRSUHDN-IBGZPJMESA-N
MW433.55 g/mol
LogP2.55
Rot. Bonds8

About tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate

tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate (PubChem CID 69414883) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate
PubChem CID69414883
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate
SMILESCOc1ccc(CN(N)C(=O)[C@H](CNC(=O)C2CCCCC2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H35N3O5/c1-23(2,3)31-22(29)19(14-25-20(27)17-8-6-5-7-9-17)21(28)26(24)15-16-10-12-18(30-4)13-11-16/h10-13,17,19H,5-9,14-15,24H2,1-4H3,(H,25,27)/t19-/m0/s1
InChIKeyVVDPBMUMRSUHDN-IBGZPJMESA-N
XLogP2.55
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate with MolForge

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Related Compounds

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 17447079
N-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]cyclohexanecarboxamide
CID 51094307
N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride
CID 67413405
N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
CID 150757406
tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate
CID 118863529
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]cyclohexanecarboxamide
CID 16811484
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
CID 103492357
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate (CID 69414883) is tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate is COc1ccc(CN(N)C(=O)[C@H](CNC(=O)C2CCCCC2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate?
The InChIKey is VVDPBMUMRSUHDN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N3O5/c1-23(2,3)31-22(29)19(14-25-20(27)17-8-6-5-7-9-17)21(28)26(24)15-16-10-12-18(30-4)13-11-16/h10-13,17,19H,5-9,14-15,24H2,1-4H3,(H,25,27)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate?
tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate has a molecular weight of 433.55 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[amino-[(4-methoxyphenyl)methyl]amino]-2-[(cyclohexanecarbonylamino)methyl]-3-oxopropanoate is sourced from PubChem (CID 69414883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).