2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid

C18H29N3O6 — CID 152857121

IUPAC2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CC[C@H](NC(=O)OCC1C2CCCCCCC21)C(=O)NCC(=O)O
InChIInChI=1S/C18H29N3O6/c19-15(22)8-7-14(17(25)20-9-16(23)24)21-18(26)27-10-13-11-5-3-1-2-4-6-12(11)13/h11-14H,1-10H2,(H2,19,22)(H,20,25)(H,21,26)(H,23,24)/t11?,12?,13?,14-/m0/s1
InChIKeyTWUHCXHUUQCNHG-XOZUOACSSA-N
MW383.45 g/mol
LogP0.76
Rot. Bonds9

About 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid

2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid (PubChem CID 152857121) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid
PubChem CID152857121
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CC[C@H](NC(=O)OCC1C2CCCCCCC21)C(=O)NCC(=O)O
InChIInChI=1S/C18H29N3O6/c19-15(22)8-7-14(17(25)20-9-16(23)24)21-18(26)27-10-13-11-5-3-1-2-4-6-12(11)13/h11-14H,1-10H2,(H2,19,22)(H,20,25)(H,21,26)(H,23,24)/t11?,12?,13?,14-/m0/s1
InChIKeyTWUHCXHUUQCNHG-XOZUOACSSA-N
XLogP0.76
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S)-8-amino-5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-4,8-dioxooctanoic acid
CID 146817209
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 163485314
2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]acetic acid
CID 7020055
3-amino-4-[[5-amino-1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248966
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22704955
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18293936
5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18482461
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18479349
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
5-(carboxymethylamino)-4-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22700676
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18257188

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid (CID 152857121) is 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid is NC(=O)CC[C@H](NC(=O)OCC1C2CCCCCCC21)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid?
The InChIKey is TWUHCXHUUQCNHG-XOZUOACSSA-N. The full InChI is InChI=1S/C18H29N3O6/c19-15(22)8-7-14(17(25)20-9-16(23)24)21-18(26)27-10-13-11-5-3-1-2-4-6-12(11)13/h11-14H,1-10H2,(H2,19,22)(H,20,25)(H,21,26)(H,23,24)/t11?,12?,13?,14-/m0/s1.
What are the key properties of 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid?
2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid has a molecular weight of 383.45 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-amino-2-(9-bicyclo[6.1.0]nonanylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 152857121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).