2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid

C18H27N3O12 — CID 166487527

IUPAC2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)N(CC(=O)O)CC(=O)O)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H27N3O12/c1-18(2,3)33-17(32)19-10(16(31)21(8-14(27)28)9-15(29)30)4-5-11(22)20(6-12(23)24)7-13(25)26/h10H,4-9H2,1-3H3,(H,19,32)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyGRNADDROFNLXME-UHFFFAOYSA-N
MW477.42 g/mol
LogP-1.34
Rot. Bonds13

About 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid

2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid (PubChem CID 166487527) has the molecular formula C18H27N3O12 and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid
PubChem CID166487527
Molecular FormulaC18H27N3O12
Molecular Weight477.42 g/mol
Exact Mass477.16
IUPAC Name2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)N(CC(=O)O)CC(=O)O)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H27N3O12/c1-18(2,3)33-17(32)19-10(16(31)21(8-14(27)28)9-15(29)30)4-5-11(22)20(6-12(23)24)7-13(25)26/h10H,4-9H2,1-3H3,(H,19,32)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyGRNADDROFNLXME-UHFFFAOYSA-N
XLogP-1.34
TPSA228.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705
2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid
CID 134310238
methyl (2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59366631
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid
CID 135312529
tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate
CID 166937128
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid (CID 166487527) is 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid is CC(C)(C)OC(=O)NC(CCC(=O)N(CC(=O)O)CC(=O)O)C(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is GRNADDROFNLXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O12/c1-18(2,3)33-17(32)19-10(16(31)21(8-14(27)28)9-15(29)30)4-5-11(22)20(6-12(23)24)7-13(25)26/h10H,4-9H2,1-3H3,(H,19,32)(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid?
2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 477.42 g/mol, XLogP of -1.34, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 166487527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).