(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate

C16H29N3O5 — CID 59903305

IUPAC(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate
SMILESC=NOC(=O)[C@H](CC)NC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-6-12(14(21)24-17-5)19-13(20)10-8-7-9-11-18-15(22)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyIHYOIJBBVNPYFU-LBPRGKRZSA-N
MW343.42 g/mol
LogP2.13
Rot. Bonds10

About (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate

(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate (PubChem CID 59903305) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate.

Molecular Properties

Compound Name(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate
PubChem CID59903305
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate
SMILESC=NOC(=O)[C@H](CC)NC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O5/c1-6-12(14(21)24-17-5)19-13(20)10-8-7-9-11-18-15(22)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyIHYOIJBBVNPYFU-LBPRGKRZSA-N
XLogP2.13
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
CID 59816523
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
CID 88635058
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate?
The IUPAC name of (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate (CID 59903305) is (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate.
What is the SMILES notation for (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate?
The canonical SMILES for (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate is C=NOC(=O)[C@H](CC)NC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate?
The InChIKey is IHYOIJBBVNPYFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-6-12(14(21)24-17-5)19-13(20)10-8-7-9-11-18-15(22)23-16(2,3)4/h12H,5-11H2,1-4H3,(H,18,22)(H,19,20)/t12-/m0/s1.
What are the key properties of (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate?
(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate has a molecular weight of 343.42 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate is sourced from PubChem (CID 59903305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).