prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate

C15H27N3O5 — CID 87111804

IUPACprop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
SMILESC=C(C)OC(=O)[C@@H](N)CCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5/c1-10(2)22-13(20)11(16)6-7-12(19)17-8-9-18-14(21)23-15(3,4)5/h11H,1,6-9,16H2,2-5H3,(H,17,19)(H,18,21)/t11-/m0/s1
InChIKeyWCFNKUDNYQZDQK-NSHDSACASA-N
MW329.40 g/mol
LogP0.81
Rot. Bonds8

About prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate

prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate (PubChem CID 87111804) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Nameprop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
PubChem CID87111804
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Nameprop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
SMILESC=C(C)OC(=O)[C@@H](N)CCC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O5/c1-10(2)22-13(20)11(16)6-7-12(19)17-8-9-18-14(21)23-15(3,4)5/h11H,1,6-9,16H2,2-5H3,(H,17,19)(H,18,21)/t11-/m0/s1
InChIKeyWCFNKUDNYQZDQK-NSHDSACASA-N
XLogP0.81
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
CID 178180120
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
CID 91125306
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
The IUPAC name of prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate (CID 87111804) is prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate.
What is the SMILES notation for prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
The canonical SMILES for prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate is C=C(C)OC(=O)[C@@H](N)CCC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
The InChIKey is WCFNKUDNYQZDQK-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O5/c1-10(2)22-13(20)11(16)6-7-12(19)17-8-9-18-14(21)23-15(3,4)5/h11H,1,6-9,16H2,2-5H3,(H,17,19)(H,18,21)/t11-/m0/s1.
What are the key properties of prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate has a molecular weight of 329.40 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 87111804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).