2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid

C14H25N3O6 — CID 11078068

IUPAC2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NCC(CN)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25N3O6/c1-5-6-22-11(20)16-8-14(7-15,10(18)19)9-17-12(21)23-13(2,3)4/h5H,1,6-9,15H2,2-4H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyHUCXQDQPWRWJFL-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.45
Rot. Bonds8

About 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid

2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 11078068) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID11078068
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NCC(CN)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25N3O6/c1-5-6-22-11(20)16-8-14(7-15,10(18)19)9-17-12(21)23-13(2,3)4/h5H,1,6-9,15H2,2-4H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyHUCXQDQPWRWJFL-UHFFFAOYSA-N
XLogP0.45
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 4114359
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
2-benzyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid
CID 154944606
2,2-bis(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106490227
tert-butyl N-(2,3-diamino-2-methylpropyl)carbamate
CID 170622454
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
CID 100963996
tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
CID 11097680
2-(methoxymethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106487684
5,5,5-trifluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylpentanoic acid
CID 106488386
(2R)-2-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 153408462
5,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-propylhexanoic acid
CID 106488336

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid (CID 11078068) is 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NCC(CN)(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is HUCXQDQPWRWJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-5-6-22-11(20)16-8-14(7-15,10(18)19)9-17-12(21)23-13(2,3)4/h5H,1,6-9,15H2,2-4H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid?
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11078068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).